methyl 3-[[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[2-methyl-4-(4-methyl-1-piperazin-4-iumyl)anilino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C21H25N4O5+ MolecularWeight: 413.447

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O5/c1-14-10-17(24-8-6-23(2)7-9-24)4-5-19(14)22-20(26)15-11-16(21(27)30-3)13-18(12-15)25(28)29/h4-5,10-13H,6-9H2,1-3H3,(H,22,26)/p+1