methyl 2-[3-chloranyl-2,5-bis(oxidanylidene)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrrol-1-yl]benzoate

Systemtic Name: methyl 2-[3-chloranyl-2,5-bis(oxidanylidene)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrrol-1-yl]benzoate Openeye Name: methyl 2-[3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-2,5-dioxo-pyrrol-1-yl]benzoate CAS Name: 2-[3-chloro-2,5-dioxo-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-pyrrolyl]benzoic acid methyl ester IUPAC Name: methyl 2-[3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-2,5-dioxopyrrol-1-yl]benzoate Traditional Name: 2-[3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-2,5-diketo-3-pyrrolin-1-yl]benzoic acid methyl ester Formula: C23H23ClN3O4+ MolecularWeight: 440.89942

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1N2C(=O)C(=C(C2=O)Cl)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1N2C(=O)C(=C(C2=O)Cl)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H22ClN3O4/c1-31-23(30)17-9-5-6-10-18(17)27-21(28)19(24)20(22(27)29)26-13-11-25(12-14-26)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/p+1