N-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline

Systemtic Name: N-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline Openeye Name: N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(o-tolylmethyl)aniline CAS Name: N-methyl-N-[(2-methylphenyl)methyl]-4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitroaniline IUPAC Name: N-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline Traditional Name: methyl-(2-methylbenzyl)-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]amine Formula: C20H27N4O4S+ MolecularWeight: 419.51778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN(C)C2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CN(C)C2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O4S/c1-16-6-4-5-7-17(16)15-22(3)19-9-8-18(14-20(19)24(25)26)29(27,28)23-12-10-21(2)11-13-23/h4-9,14H,10-13,15H2,1-3H3/p+1