methyl 3-[(2-chloranyl-4-methyl-phenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(2-chloranyl-4-methyl-phenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(2-chloro-4-methyl-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(2-chloro-4-methylphenyl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(2-chloro-4-methyl-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H25ClN3O3+ MolecularWeight: 402.8945

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)C)Cl

Isomeric SMILES

CC1=CC(=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)C)Cl

InChI

InChI=1S/C21H24ClN3O3/c1-14-4-6-16(17(22)12-14)20(26)23-18-13-15(21(27)28-3)5-7-19(18)25-10-8-24(2)9-11-25/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)/p+1