ethyl (2S)-2-(4-chlorophenyl)-2-[4-(4-oxidanylidene-3-propyl-phthalazin-1-yl)carbonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(4-oxidanylidene-3-propyl-phthalazin-1-yl)carbonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(4-oxo-3-propyl-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(4-chlorophenyl)-2-[4-[oxo-(4-oxo-3-propyl-1-phthalazinyl)methyl]-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(4-chlorophenyl)-2-[4-(4-keto-3-propyl-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]acetic acid ethyl ester Formula: C26H30ClN4O4+ MolecularWeight: 497.9938

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)C(C4=CC=C(C=C4)Cl)C(=O)OCC

Isomeric SMILES

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)[C@@H](C4=CC=C(C=C4)Cl)C(=O)OCC

InChI

InChI=1S/C26H29ClN4O4/c1-3-13-31-24(32)21-8-6-5-7-20(21)22(28-31)25(33)30-16-14-29(15-17-30)23(26(34)35-4-2)18-9-11-19(27)12-10-18/h5-12,23H,3-4,13-17H2,1-2H3/p+1/t23-/m0/s1