2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylethyl-methyl-pyrrolidin-2-ylidene-azanium benzoate

Systemtic Name: 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylethyl-methyl-pyrrolidin-2-ylidene-azanium benzoate Openeye Name: 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylethyl-methyl-pyrrolidin-2-ylidene-ammonium benzoate CAS Name: 2-[[1-[(4-chlorophenyl)methyl]-3-indolyl]thio]ethyl-methyl-(2-pyrrolidinylidene)ammonium benzoate IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylethyl-methyl-pyrrolidin-2-ylideneazanium benzoate Traditional Name: 2-[[1-(4-chlorobenzyl)indol-3-yl]thio]ethyl-methyl-pyrrolidin-2-ylidene-ammonium benzoate Formula: C29H30ClN3O2S MolecularWeight: 520.0854

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](=C1CCCN1)CCSC2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)Cl.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

C[N+](=C1CCCN1)CCSC2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)Cl.C1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C22H24ClN3S.C7H6O2/c1-25(22-7-4-12-24-22)13-14-27-21-16-26(20-6-3-2-5-19(20)21)15-17-8-10-18(23)11-9-17;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,8-11,16H,4,7,12-15H2,1H3;1-5H,(H,8,9)