(N'-butyl-N-cyano-carbamimidoyl)-[4-(cyclohexylmethylsulfanyl)-5-ethoxy-4-ethoxycarbonyl-5-oxidanylidene-pentyl]-dimethyl-azanium

Systemtic Name: (N'-butyl-N-cyano-carbamimidoyl)-[4-(cyclohexylmethylsulfanyl)-5-ethoxy-4-ethoxycarbonyl-5-oxidanylidene-pentyl]-dimethyl-azanium Openeye Name: (N'-butyl-N-cyano-carbamimidoyl)-[4-(cyclohexylmethylsulfanyl)-5-ethoxy-4-ethoxycarbonyl-5-oxo-pentyl]-dimethyl-ammonium CAS Name: [butylimino-(cyanoamino)methyl]-[4-(cyclohexylmethylthio)-5-ethoxy-4-ethoxycarbonyl-5-oxopentyl]-dimethylammonium IUPAC Name: (N'-butyl-N-cyanocarbamimidoyl)-[4-(cyclohexylmethylsulfanyl)-5-ethoxy-4-ethoxycarbonyl-5-oxopentyl]-dimethylazanium Traditional Name: (N'-butyl-N-cyano-amidino)-[4-carbethoxy-4-(cyclohexylmethylthio)-5-ethoxy-5-keto-pentyl]-dimethyl-ammonium Formula: C25H45N4O4S+ MolecularWeight: 497.7142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN=C(NC#N)[N+](C)(C)CCCC(C(=O)OCC)(C(=O)OCC)SCC1CCCCC1

Isomeric SMILES

CCCCN=C(NC#N)[N+](C)(C)CCCC(C(=O)OCC)(C(=O)OCC)SCC1CCCCC1

InChI

InChI=1S/C25H45N4O4S/c1-6-9-17-27-24(28-20-26)29(4,5)18-13-16-25(22(30)32-7-2,23(31)33-8-3)34-19-21-14-11-10-12-15-21/h21H,6-19H2,1-5H3,(H,27,28)/q+1