CHEBI:125140 - 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine

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ChEBI Name 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine
ChEBI ID CHEBI:125140
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C49H46N3O6
Net Charge +1
Average Mass 772.908
Monoisotopic Mass 772.33811
InChI InChI=1S/C26H30N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;
InChIKey IRLLFNDUDVCDKG-UHFFFAOYSA-N
SMILES CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
ChEBI Ontology
Outgoing 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine (CHEBI:125140) is a quinolinium ion (CHEBI:52837)
Manual Xref Database
LSM-36602 LINCS
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Last Modified
26 February 2024