CHEBI:94823 - 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine

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ChEBI Name 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
ChEBI ID CHEBI:94823
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C75H72N6O6
Net Charge +2
Average Mass 1153.414
Monoisotopic Mass 1152.55024
InChI InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(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/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;
InChIKey OOPDAHSJBRZRPH-UHFFFAOYSA-N
SMILES CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[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
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine (CHEBI:94823) is a naphthoic acid (CHEBI:25483)
Manual Xref Database
LSM-6035 LINCS
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