decylamine-N,N-dimethyl-N-oxide (CHEBI:41899)

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CHEBI:41899 - decylamine-N,N-dimethyl-N-oxide

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ChEBI Name	decylamine-N,N-dimethyl-N-oxide

ChEBI ID	CHEBI:41899

ChEBI ASCII Name	decylamine-N,N-dimethyl-N-oxide

Definition	A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine.

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

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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41 40 0 0 0 0 999 V2000

-4.7290 -0.0690 0.0020 N 0 3 2 0 0 0 0 0 0 0 0 0

-4.7560 -0.9140 -1.1920 O 0 5 0 0 0 0 0 0 0 0 0 0

-4.7560 -0.9150 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0

-5.9010 0.8170 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.5030 0.7410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.2830 -0.1820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0060 0.6610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2150 -0.2610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4910 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

2.7120 -0.3410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

3.9890 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

5.2090 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

6.4860 0.4230 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

7.7060 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.4830 1.3710 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.4830 1.3690 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3030 -0.8110 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3020 -0.8100 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9860 1.2910 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9860 1.2900 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1940 -0.8910 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1950 -0.8890 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5120 1.2120 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5110 1.2100 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6920 -0.9700 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6920 -0.9690 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0090 1.1320 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0080 1.1310 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

5.1890 -1.0500 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

5.1890 -1.0480 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

6.5060 1.0530 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

6.5060 1.0510 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

7.6860 -1.1280 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

7.6860 -1.1290 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

8.6160 0.1010 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7350 -0.2860 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.6650 -1.5160 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.8860 -1.5730 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.8810 1.4460 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.8100 0.2170 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.8810 1.4470 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 1 0 0 0 0

1 4 1 0 0 0 0

1 5 1 0 0 0 0

3 36 1 0 0 0 0

3 37 1 0 0 0 0

3 38 1 0 0 0 0

4 39 1 0 0 0 0

4 40 1 0 0 0 0

4 41 1 0 0 0 0

5 6 1 0 0 0 0

5 15 1 0 0 0 0

5 16 1 0 0 0 0

6 7 1 0 0 0 0

6 17 1 0 0 0 0

6 18 1 0 0 0 0

7 8 1 0 0 0 0

7 19 1 0 0 0 0

7 20 1 0 0 0 0

8 9 1 0 0 0 0

8 21 1 0 0 0 0

8 22 1 0 0 0 0

9 10 1 0 0 0 0

9 23 1 0 0 0 0

9 24 1 0 0 0 0

10 11 1 0 0 0 0

10 25 1 0 0 0 0

10 26 1 0 0 0 0

11 12 1 0 0 0 0

11 27 1 0 0 0 0

11 28 1 0 0 0 0

12 13 1 0 0 0 0

12 29 1 0 0 0 0

12 30 1 0 0 0 0

13 14 1 0 0 0 0

13 31 1 0 0 0 0

13 32 1 0 0 0 0

14 33 1 0 0 0 0

14 34 1 0 0 0 0

14 35 1 0 0 0 0

M CHG 2 1 1 2 -1

M END): 19 ms

reading 41 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

41 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Molfile

Formula

C12H27NO

Net Charge

Average Mass

201.349

Monoisotopic Mass

201.20926

InChI

InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3

InChIKey

ZRKZFNZPJKEWPC-UHFFFAOYSA-N

SMILES

C([N+](C)([O-])C)CCCCCCCCC

Roles Classification
Chemical Role(s):	environmental contaminant Any minor or unwanted substance introduced into the environment that can have undesired effects.

Biological Role(s):	xenobiotic A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	decylamine-N,N-dimethyl-N-oxide (CHEBI:41899) has role environmental contaminant (CHEBI:78298) decylamine-N,N-dimethyl-N-oxide (CHEBI:41899) has role xenobiotic (CHEBI:35703) decylamine-N,N-dimethyl-N-oxide (CHEBI:41899) is a tertiary amine oxide (CHEBI:134363)

IUPAC Name

decyl(dimethyl)amine oxide

Synonyms	Sources
Capric dimethyl amine oxide	ChemIDplus
Decyl dimethyl amine oxide	ChemIDplus
Decylamine oxide	ChemIDplus
N,N-Dimethyl-1-decanamine-N-oxide	ChemIDplus
N,N-dimethyldecylamine N-oxide	ChEBI

Manual Xref	Database
DDQ	PDBeChem
View more database links

Registry Numbers	Types	Sources
2352550	Reaxys Registry Number	Reaxys
2605-79-0	CAS Registry Number	ChemIDplus

Citation

Last Modified

01 February 2017

CHEBI:41899 - decylamine-N,N-dimethyl-N-oxide

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