ethyl 2-[5-[[2-[(4-cyanophenyl)methyl]-1-methyl-benzimidazol-5-yl]sulfamoyl]isoquinolin-2-ium-2-yl]ethanoate

Systemtic Name: ethyl 2-[5-[[2-[(4-cyanophenyl)methyl]-1-methyl-benzimidazol-5-yl]sulfamoyl]isoquinolin-2-ium-2-yl]ethanoate Openeye Name: ethyl 2-[5-[[2-[(4-cyanophenyl)methyl]-1-methyl-benzimidazol-5-yl]sulfamoyl]isoquinolin-2-ium-2-yl]acetate CAS Name: 2-[5-[[2-[(4-cyanophenyl)methyl]-1-methyl-5-benzimidazolyl]sulfamoyl]-2-isoquinolin-2-iumyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-[[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfamoyl]isoquinolin-2-ium-2-yl]acetate Traditional Name: 2-[5-[[2-(4-cyanobenzyl)-1-methyl-benzimidazol-5-yl]sulfamoyl]isoquinolin-2-ium-2-yl]acetic acid ethyl ester Formula: C29H26N5O4S+ MolecularWeight: 540.61284

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)NC3=CC4=C(C=C3)N(C(=N4)CC5=CC=C(C=C5)C#N)C

Isomeric SMILES

CCOC(=O)C[N+]1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)NC3=CC4=C(C=C3)N(C(=N4)CC5=CC=C(C=C5)C#N)C

InChI

InChI=1S/C29H26N5O4S/c1-3-38-29(35)19-34-14-13-24-22(18-34)5-4-6-27(24)39(36,37)32-23-11-12-26-25(16-23)31-28(33(26)2)15-20-7-9-21(17-30)10-8-20/h4-14,16,18,32H,3,15,19H2,1-2H3/q+1