methyl 4-oxidanylidene-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phthalazine-1-carboxylate

Systemtic Name: methyl 4-oxidanylidene-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phthalazine-1-carboxylate Openeye Name: methyl 4-oxo-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phthalazine-1-carboxylate CAS Name: 4-oxo-3-[(4-phenyl-1-piperazin-1-iumyl)methyl]-1-phthalazinecarboxylic acid methyl ester IUPAC Name: methyl 4-oxo-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phthalazine-1-carboxylate Traditional Name: 4-keto-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phthalazine-1-carboxylic acid methyl ester Formula: C21H23N4O3+ MolecularWeight: 379.43232

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=NN(C(=O)C2=CC=CC=C21)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=NN(C(=O)C2=CC=CC=C21)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4O3/c1-28-21(27)19-17-9-5-6-10-18(17)20(26)25(22-19)15-23-11-13-24(14-12-23)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/p+1