N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-4-methylsulfonyl-2-nitro-aniline

Systemtic Name: N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-4-methylsulfonyl-2-nitro-aniline Openeye Name: 4-methylsulfonyl-N-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]-2-nitro-aniline CAS Name: N-[2-[4-(3-methylphenyl)-1-piperazin-1-iumyl]ethyl]-4-methylsulfonyl-2-nitroaniline IUPAC Name: N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-4-methylsulfonyl-2-nitroaniline Traditional Name: (4-mesyl-2-nitro-phenyl)-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]amine Formula: C20H27N4O4S+ MolecularWeight: 419.51778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2CC[NH+](CC2)CCNC3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)N2CC[NH+](CC2)CCNC3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O4S/c1-16-4-3-5-17(14-16)23-12-10-22(11-13-23)9-8-21-19-7-6-18(29(2,27)28)15-20(19)24(25)26/h3-7,14-15,21H,8-13H2,1-2H3/p+1