1-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]pyrrolidin-1-ium

Systemtic Name: 1-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]pyrrolidin-1-ium Openeye Name: 1-[[3-nitro-4-(p-tolylsulfanyl)phenyl]methyl]pyrrolidin-1-ium CAS Name: 1-[[4-[(4-methylphenyl)thio]-3-nitrophenyl]methyl]pyrrolidin-1-ium IUPAC Name: 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidin-1-ium Traditional Name: 1-[3-nitro-4-(p-tolylthio)benzyl]pyrrolidin-1-ium Formula: C18H21N2O2S+ MolecularWeight: 329.43654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O2S/c1-14-4-7-16(8-5-14)23-18-9-6-15(12-17(18)20(21)22)13-19-10-2-3-11-19/h4-9,12H,2-3,10-11,13H2,1H3/p+1