4-[(E)-2-[3,3-dimethyl-1-[2-(methylamino)-2-oxidanylidene-ethyl]indol-1-ium-2-yl]ethenyl]benzoic acid

Systemtic Name: 4-[(E)-2-[3,3-dimethyl-1-[2-(methylamino)-2-oxidanylidene-ethyl]indol-1-ium-2-yl]ethenyl]benzoic acid Openeye Name: 4-[(E)-2-[3,3-dimethyl-1-[2-(methylamino)-2-oxo-ethyl]indol-1-ium-2-yl]vinyl]benzoic acid CAS Name: 4-[(E)-2-[3,3-dimethyl-1-[2-(methylamino)-2-oxoethyl]-2-indol-1-iumyl]ethenyl]benzoic acid IUPAC Name: 4-[(E)-2-[3,3-dimethyl-1-[2-(methylamino)-2-oxoethyl]indol-1-ium-2-yl]ethenyl]benzoic acid Traditional Name: 4-[(E)-2-[1-[2-keto-2-(methylamino)ethyl]-3,3-dimethyl-indol-1-ium-2-yl]vinyl]benzoic acid Formula: C22H23N2O3+ MolecularWeight: 363.42962

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)C(=O)O)CC(=O)NC)C

Isomeric SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)C(=O)O)CC(=O)NC)C

InChI

InChI=1S/C22H22N2O3/c1-22(2)17-6-4-5-7-18(17)24(14-20(25)23-3)19(22)13-10-15-8-11-16(12-9-15)21(26)27/h4-13H,14H2,1-3H3,(H-,23,25,26,27)/p+1/b13-10+