4-[[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-1-ium-3-ylidene]methylamino]methyl]benzoic acid

Systemtic Name: 4-[[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-1-ium-3-ylidene]methylamino]methyl]benzoic acid Openeye Name: 4-[[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-1-ium-3-ylidene]methylamino]methyl]benzoic acid CAS Name: 4-[[[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrol-1-iumylidene]methylamino]methyl]benzoic acid IUPAC Name: 4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-1-ium-3-ylidene]methylamino]methyl]benzoic acid Traditional Name: 4-[[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-1-ium-3-ylidene]methylamino]methyl]benzoic acid Formula: C21H20ClN2O2+ MolecularWeight: 367.8487

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CNCC2=CC=C(C=C2)C(=O)O)C(=[N+]1C3=CC=C(C=C3)Cl)C

Isomeric SMILES

CC1=CC(=CNCC2=CC=C(C=C2)C(=O)O)C(=[N+]1C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C21H19ClN2O2/c1-14-11-18(15(2)24(14)20-9-7-19(22)8-10-20)13-23-12-16-3-5-17(6-4-16)21(25)26/h3-11,13H,12H2,1-2H3,(H,25,26)/p+1