ethyl 1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]azetidine-2-carboxylate

Systemtic Name: ethyl 1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]azetidine-2-carboxylate Openeye Name: ethyl 1-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)benzimidazol-1-ium-1-yl]azetidine-2-carboxylate CAS Name: 1-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[1-oxo-1-(1-pyrrolidinyl)propan-2-yl]-1-benzimidazol-1-iumyl]-2-azetidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzimidazol-1-ium-1-yl]azetidine-2-carboxylate Traditional Name: 1-[2-[(4-amidinoanilino)methyl]-5-(2-keto-1-methyl-2-pyrrolidino-ethyl)-1-methyl-benzimidazol-1-ium-1-yl]azetidine-2-carboxylic acid ethyl ester Formula: C29H38N7O3+ MolecularWeight: 532.65712

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN1[N+]2(C3=C(C=C(C=C3)C(C)C(=O)N4CCCC4)N=C2CNC5=CC=C(C=C5)C(=N)N)C

Isomeric SMILES

CCOC(=O)C1CCN1[N+]2(C3=C(C=C(C=C3)C(C)C(=O)N4CCCC4)N=C2CNC5=CC=C(C=C5)C(=N)N)C

InChI

InChI=1S/C29H38N7O3/c1-4-39-29(38)24-13-16-35(24)36(3)25-12-9-21(19(2)28(37)34-14-5-6-15-34)17-23(25)33-26(36)18-32-22-10-7-20(8-11-22)27(30)31/h7-12,17,19,24,32H,4-6,13-16,18H2,1-3H3,(H3,30,31)/q+1