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

Systemtic Name: methyl 3-[(2-chloranyl-4-methyl-phenyl)carbonylamino]-4-piperazin-4-ium-1-yl-benzoate Openeye Name: methyl 3-[(2-chloro-4-methyl-benzoyl)amino]-4-piperazin-4-ium-1-yl-benzoate CAS Name: 3-[[(2-chloro-4-methylphenyl)-oxomethyl]amino]-4-(1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-chloro-4-methylbenzoyl)amino]-4-piperazin-4-ium-1-ylbenzoate Traditional Name: 3-[(2-chloro-4-methyl-benzoyl)amino]-4-piperazin-4-ium-1-yl-benzoic acid methyl ester Formula: C20H23ClN3O3+ MolecularWeight: 388.86792

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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[NH2+]CC3)Cl

Isomeric SMILES

CC1=CC(=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH2+]CC3)Cl

InChI

InChI=1S/C20H22ClN3O3/c1-13-3-5-15(16(21)11-13)19(25)23-17-12-14(20(26)27-2)4-6-18(17)24-9-7-22-8-10-24/h3-6,11-12,22H,7-10H2,1-2H3,(H,23,25)/p+1