2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole (CHEBI:51232)

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CHEBI:51232 - 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole

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ChEBI Name	2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole

ChEBI ID	CHEBI:51232

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:43198, CHEBI:5742

Supplier Information	ChemicalBook:CB21373008, eMolecules:1934883, ZINC000000056538

Download	Molfile XML SDF

more structures >>

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62 67 0 0 0 0 999 V2000

7.0222 5.8277 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0

8.1801 6.5076 -2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0

5.8518 6.2588 -2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6740 5.5710 -2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6604 4.4372 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0

5.8385 4.0063 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0

7.0127 4.6964 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0

3.4004 3.6965 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0

3.2865 2.3338 -1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0

1.9518 2.0456 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2895 3.2861 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0

2.2219 4.2466 -1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.0943 3.3219 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7936 2.1602 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.1400 0.9240 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2354 0.8703 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9109 -0.3264 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.9351 -0.5147 0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0

-2.3889 -1.8089 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.5988 -2.3736 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7222 -1.4200 -1.2051 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.8261 -3.6950 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.8102 -4.4280 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.5953 -3.8709 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3852 -2.5645 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.5993 -4.6358 1.0078 N 0 0 2 0 0 0 0 0 0 0 0 0

-4.5682 -5.9551 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0

-5.7220 -6.8103 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0

-7.0018 -6.1888 0.5262 N 0 0 2 0 0 0 0 0 0 0 0 0

-7.0322 -4.8702 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0

-5.8778 -4.0158 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0

-8.0555 -6.9932 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0

9.1919 5.8290 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0

10.5294 6.5490 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0

5.8640 7.1361 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7639 5.9081 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0

5.8308 3.1301 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0

7.9251 4.3639 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0072 1.6918 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0

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-3.6209 -6.4461 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0

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-5.6517 -6.8879 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0

-7.9783 -4.3795 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0

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10.7995 6.5533 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0

10.4414 7.5755 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 4 0 0 0 0

1 7 4 0 0 0 0

2 33 1 0 0 0 0

3 4 4 0 0 0 0

3 35 1 0 0 0 0

4 5 4 0 0 0 0

4 36 1 0 0 0 0

5 6 4 0 0 0 0

5 8 1 0 0 0 0

6 7 4 0 0 0 0

6 37 1 0 0 0 0

7 38 1 0 0 0 0

8 9 4 0 0 0 0

8 12 4 0 0 0 0

9 10 4 0 0 0 0

9 39 1 0 0 0 0

10 11 4 0 0 0 0

10 16 4 0 0 0 0

11 12 4 0 0 0 0

11 13 4 0 0 0 0

13 14 4 0 0 0 0

13 40 1 0 0 0 0

14 15 4 0 0 0 0

14 41 1 0 0 0 0

15 16 4 0 0 0 0

15 17 1 0 0 0 0

16 42 1 0 0 0 0

17 18 4 0 0 0 0

17 21 4 0 0 0 0

18 19 4 0 0 0 0

18 43 1 0 0 0 0

19 20 4 0 0 0 0

19 25 4 0 0 0 0

20 21 4 0 0 0 0

20 22 4 0 0 0 0

22 23 4 0 0 0 0

22 44 1 0 0 0 0

23 24 4 0 0 0 0

23 45 1 0 0 0 0

24 25 4 0 0 0 0

24 26 1 0 0 0 0

25 46 1 0 0 0 0

26 27 1 0 0 0 0

26 31 1 0 0 0 0

27 28 1 0 0 0 0

27 47 1 0 0 0 0

27 48 1 0 0 0 0

28 29 1 0 0 0 0

28 49 1 0 0 0 0

28 50 1 0 0 0 0

29 30 1 0 0 0 0

29 32 1 0 0 0 0

30 31 1 0 0 0 0

30 51 1 0 0 0 0

30 52 1 0 0 0 0

31 53 1 0 0 0 0

31 54 1 0 0 0 0

32 55 1 0 0 0 0

32 56 1 0 0 0 0

32 57 1 0 0 0 0

33 34 1 0 0 0 0

33 58 1 0 0 0 0

33 59 1 0 0 0 0

34 60 1 0 0 0 0

34 61 1 0 0 0 0

34 62 1 0 0 0 0

M END): 18 ms

reading 62 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

62 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C27H28N6O

Net Charge

Average Mass

452.55106

Monoisotopic Mass

452.23246

InChI

InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)

InChIKey

PRDFBSVERLRRMY-UHFFFAOYSA-N

SMILES

CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Application(s):	fluorochrome A fluorescent dye used to stain biological specimens.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole (CHEBI:51232) has functional parent pibenzimol (CHEBI:52082) 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole (CHEBI:51232) has role fluorochrome (CHEBI:51217) 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole (CHEBI:51232) is a N-methylpiperazine (CHEBI:46920) 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole (CHEBI:51232) is a bibenzimidazole (CHEBI:46884)

IUPAC Name

2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole

Synonyms	Sources
2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole	ChemIDplus
2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	PDBeChem
2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole	ChemIDplus
bisbenzimide	ChemIDplus
Hoe 33342	KEGG COMPOUND
Hoechst 33342	KEGG COMPOUND

Manual Xrefs	Databases
C11189	KEGG COMPOUND
HT1	PDBeChem
LSM-2168	LINCS
View more database links

Registry Numbers	Types	Sources
1234011	Beilstein Registry Number	Beilstein
23491-52-3	CAS Registry Number	KEGG COMPOUND
23491-52-3	CAS Registry Number	ChemIDplus

Last Modified

24 February 2016

CHEBI:51232 - 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole

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