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

Systemtic Name: ethyl 4-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]amino]-4-oxidanylidene-butanoate Openeye Name: ethyl 4-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)benzimidazol-1-ium-1-yl]amino]-4-oxo-butanoate CAS Name: 4-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[1-oxo-1-(1-pyrrolidinyl)propan-2-yl]-1-benzimidazol-1-iumyl]amino]-4-oxobutanoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzimidazol-1-ium-1-yl]amino]-4-oxobutanoate Traditional Name: 4-[[2-[(4-amidinoanilino)methyl]-5-(2-keto-1-methyl-2-pyrrolidino-ethyl)-1-methyl-benzimidazol-1-ium-1-yl]amino]-4-keto-butyric acid ethyl ester Formula: C29H38N7O4+ MolecularWeight: 548.65652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC(=O)N[N+]1(C2=C(C=C(C=C2)C(C)C(=O)N3CCCC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C

Isomeric SMILES

CCOC(=O)CCC(=O)N[N+]1(C2=C(C=C(C=C2)C(C)C(=O)N3CCCC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C

InChI

InChI=1S/C29H37N7O4/c1-4-40-27(38)14-13-26(37)34-36(3)24-12-9-21(19(2)29(39)35-15-5-6-16-35)17-23(24)33-25(36)18-32-22-10-7-20(8-11-22)28(30)31/h7-12,17,19H,4-6,13-16,18H2,1-3H3,(H4-,30,31,32,34,37)/p+1