butyl 4-[3-chloranyl-4-(4-ethylpiperazin-4-ium-1-yl)-2,5-bis(oxidanylidene)pyrrol-1-yl]benzoate

Systemtic Name: butyl 4-[3-chloranyl-4-(4-ethylpiperazin-4-ium-1-yl)-2,5-bis(oxidanylidene)pyrrol-1-yl]benzoate Openeye Name: butyl 4-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)-2,5-dioxo-pyrrol-1-yl]benzoate CAS Name: 4-[3-chloro-4-(4-ethyl-1-piperazin-4-iumyl)-2,5-dioxo-1-pyrrolyl]benzoic acid butyl ester IUPAC Name: butyl 4-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)-2,5-dioxopyrrol-1-yl]benzoate Traditional Name: 4-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)-2,5-diketo-3-pyrrolin-1-yl]benzoic acid butyl ester Formula: C21H27ClN3O4+ MolecularWeight: 420.90978

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)N3CC[NH+](CC3)CC

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)N3CC[NH+](CC3)CC

InChI

InChI=1S/C21H26ClN3O4/c1-3-5-14-29-21(28)15-6-8-16(9-7-15)25-19(26)17(22)18(20(25)27)24-12-10-23(4-2)11-13-24/h6-9H,3-5,10-14H2,1-2H3/p+1