methyl 2-[4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]ethanoate

Systemtic Name: methyl 2-[4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]ethanoate Openeye Name: methyl 2-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]acetate CAS Name: 2-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]acetate Traditional Name: 2-[4-[4-(4-methylpiperidino)sulfonyl-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester Formula: C20H31N4O6S+ MolecularWeight: 455.54834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H30N4O6S/c1-16-6-10-23(11-7-16)31(28,29)17-4-5-18(19(14-17)24(26)27)22-9-3-8-21(12-13-22)15-20(25)30-2/h4-5,14,16H,3,6-13,15H2,1-2H3/p+1