methyl 3-[(3,4-dimethylphenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(3,4-dimethylphenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(3,4-dimethylphenyl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(3,4-dimethylbenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3/c1-15-5-6-17(13-16(15)2)21(26)23-19-14-18(22(27)28-4)7-8-20(19)25-11-9-24(3)10-12-25/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)/p+1