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

Systemtic Name: 1-[4-[(5-azanyl-1,3-dimethyl-benzimidazol-1-ium-2-yl)diazenyl]phenyl]piperidine-2-carboxylic acid Openeye Name: 1-[4-(5-amino-1,3-dimethyl-benzimidazol-1-ium-2-yl)azophenyl]piperidine-2-carboxylic acid CAS Name: 1-[4-[(5-amino-1,3-dimethyl-2-benzimidazol-1-iumyl)azo]phenyl]-2-piperidinecarboxylic acid IUPAC Name: 1-[4-[(5-amino-1,3-dimethylbenzimidazol-1-ium-2-yl)diazenyl]phenyl]piperidine-2-carboxylic acid Traditional Name: 1-[4-(5-amino-1,3-dimethyl-benzimidazol-1-ium-2-yl)azophenyl]pipecolinic 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)N4CCCCC4C(=O)O)C

Isomeric SMILES

CN1C2=C(C=CC(=C2)N)[N+](=C1N=NC3=CC=C(C=C3)N4CCCCC4C(=O)O)C

InChI

InChI=1S/C21H24N6O2/c1-25-17-11-6-14(22)13-19(17)26(2)21(25)24-23-15-7-9-16(10-8-15)27-12-4-3-5-18(27)20(28)29/h6-11,13,18H,3-5,12H2,1-2H3,(H2-,22,23,28,29)/p+1