2-(1-methyl-1-octyl-indol-1-ium-3-yl)carbonylbenzoic acid

Systemtic Name: 2-(1-methyl-1-octyl-indol-1-ium-3-yl)carbonylbenzoic acid Openeye Name: 2-(1-methyl-1-octyl-indol-1-ium-3-carbonyl)benzoic acid CAS Name: 2-[(1-methyl-1-octyl-3-indol-1-iumyl)-oxomethyl]benzoic acid IUPAC Name: 2-(1-methyl-1-octylindol-1-ium-3-carbonyl)benzoic acid Traditional Name: 2-(1-methyl-1-octyl-indol-1-ium-3-carbonyl)benzoic acid Formula: C25H30NO3+ MolecularWeight: 392.5106

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3C(=O)O)C

Isomeric SMILES

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3C(=O)O)C

InChI

InChI=1S/C25H29NO3/c1-3-4-5-6-7-12-17-26(2)18-22(19-13-10-11-16-23(19)26)24(27)20-14-8-9-15-21(20)25(28)29/h8-11,13-16,18H,3-7,12,17H2,1-2H3/p+1