1-[4-[(5-azanyl-1,3-dimethyl-benzimidazol-1-ium-2-yl)diazenyl]phenyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[4-[(5-azanyl-1,3-dimethyl-benzimidazol-1-ium-2-yl)diazenyl]phenyl]piperidine-3-carboxylic acid Openeye Name: 1-[4-(5-amino-1,3-dimethyl-benzimidazol-1-ium-2-yl)azophenyl]piperidine-3-carboxylic acid CAS Name: 1-[4-[(5-amino-1,3-dimethyl-2-benzimidazol-1-iumyl)azo]phenyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[4-[(5-amino-1,3-dimethylbenzimidazol-1-ium-2-yl)diazenyl]phenyl]piperidine-3-carboxylic acid Traditional Name: 1-[4-(5-amino-1,3-dimethyl-benzimidazol-1-ium-2-yl)azophenyl]nipecotic acid Formula: C21H25N6O2+ MolecularWeight: 393.4622

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=CC(=C2)N)[N+](=C1N=NC3=CC=C(C=C3)N4CCCC(C4)C(=O)O)C

Isomeric SMILES

CN1C2=C(C=CC(=C2)N)[N+](=C1N=NC3=CC=C(C=C3)N4CCCC(C4)C(=O)O)C

InChI

InChI=1S/C21H24N6O2/c1-25-18-10-5-15(22)12-19(18)26(2)21(25)24-23-16-6-8-17(9-7-16)27-11-3-4-14(13-27)20(28)29/h5-10,12,14H,3-4,11,13H2,1-2H3,(H2-,22,23,28,29)/p+1