ethyl 2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-5-[1-(diethylamino)-1-oxidanylidene-propan-2-yl]-1-methyl-benzimidazol-1-ium-1-yl]amino]ethanoate dihydrochloride

Systemtic Name: ethyl 2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-5-[1-(diethylamino)-1-oxidanylidene-propan-2-yl]-1-methyl-benzimidazol-1-ium-1-yl]amino]ethanoate dihydrochloride Openeye Name: ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-5-[2-(diethylamino)-1-methyl-2-oxo-ethyl]-1-methyl-benzimidazol-1-ium-1-yl]amino]acetate dihydrochloride CAS Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-5-[1-(diethylamino)-1-oxopropan-2-yl]-1-methyl-1-benzimidazol-1-iumyl]amino]acetic acid ethyl ester dihydrochloride IUPAC Name: ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-5-[1-(diethylamino)-1-oxopropan-2-yl]-1-methylbenzimidazol-1-ium-1-yl]amino]acetate dihydrochloride Traditional Name: 2-[[2-[(4-amidinoanilino)methyl]-5-[2-(diethylamino)-2-keto-1-methyl-ethyl]-1-methyl-benzimidazol-1-ium-1-yl]amino]acetic acid ethyl ester dihydrochloride Formula: C27H40Cl2N7O3+ MolecularWeight: 581.5576

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)C(C)C1=CC2=C(C=C1)[N+](C(=N2)CNC3=CC=C(C=C3)C(=N)N)(C)NCC(=O)OCC.Cl.Cl

Isomeric SMILES

CCN(CC)C(=O)C(C)C1=CC2=C(C=C1)[N+](C(=N2)CNC3=CC=C(C=C3)C(=N)N)(C)NCC(=O)OCC.Cl.Cl

InChI

InChI=1S/C27H38N7O3.2ClH/c1-6-33(7-2)27(36)18(4)20-11-14-23-22(15-20)32-24(34(23,5)31-17-25(35)37-8-3)16-30-21-12-9-19(10-13-21)26(28)29;;/h9-15,18,30-31H,6-8,16-17H2,1-5H3,(H3,28,29);2*1H/q+1;;