3-[(3-chloranyl-2-methyl-phenyl)amino]-1-(3,4-dimethoxyphenyl)-2-(3-propylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-[(3-chloranyl-2-methyl-phenyl)amino]-1-(3,4-dimethoxyphenyl)-2-(3-propylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(3-chloro-2-methyl-anilino)-1-(3,4-dimethoxyphenyl)-2-(3-propylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(3-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-3-mercapto-2-(3-propyl-1-benzimidazol-3-iumyl)-2-propen-1-one IUPAC Name: 3-(3-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-2-(3-propylbenzimidazol-3-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(3-chloro-2-methyl-anilino)-1-(3,4-dimethoxyphenyl)-3-mercapto-2-(3-propylbenzimidazol-3-ium-1-yl)prop-2-en-1-one Formula: C28H29ClN3O3S+ MolecularWeight: 523.06616

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CN(C2=CC=CC=C21)C(=C(NC3=C(C(=CC=C3)Cl)C)S)C(=O)C4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CCC[N+]1=CN(C2=CC=CC=C21)C(=C(NC3=C(C(=CC=C3)Cl)C)S)C(=O)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C28H28ClN3O3S/c1-5-15-31-17-32(23-12-7-6-11-22(23)31)26(28(36)30-21-10-8-9-20(29)18(21)2)27(33)19-13-14-24(34-3)25(16-19)35-4/h6-14,16-17H,5,15H2,1-4H3,(H-,30,33,36)/p+1