[(3S)-1-ethylpiperidin-1-ium-3-yl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate

Systemtic Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate Openeye Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 3-benzyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-(phenylmethyl)-1-phthalazinecarboxylic acid [(3S)-1-ethyl-3-piperidin-1-iumyl] ester IUPAC Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 3-benzyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-benzyl-4-keto-phthalazine-1-carboxylic acid [(3S)-1-ethylpiperidin-1-ium-3-yl] ester Formula: C23H26N3O3+ MolecularWeight: 392.47084

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCCC(C1)OC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

Isomeric SMILES

CC[NH+]1CCC[C@@H](C1)OC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

InChI

InChI=1S/C23H25N3O3/c1-2-25-14-8-11-18(16-25)29-23(28)21-19-12-6-7-13-20(19)22(27)26(24-21)15-17-9-4-3-5-10-17/h3-7,9-10,12-13,18H,2,8,11,14-16H2,1H3/p+1/t18-/m0/s1