3-[(3S)-3-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethylazaniumyl)propanoyl]-1-methyl-4-oxidanylidene-quinolin-2-olate

Systemtic Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethylazaniumyl)propanoyl]-1-methyl-4-oxidanylidene-quinolin-2-olate Openeye Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-pyridylmethylammonio)propanoyl]-1-methyl-4-oxo-quinolin-2-olate CAS Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-1-oxo-3-(pyridin-4-ylmethylammonio)propyl]-1-methyl-4-oxo-2-quinolinolate IUPAC Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethylazaniumyl)propanoyl]-1-methyl-4-oxoquinolin-2-olate Traditional Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-pyridylmethylammonio)propanoyl]-4-keto-1-methyl-quinolin-2-olate Formula: C26H23N3O5 MolecularWeight: 457.47792

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C(=O)C(=C1[O-])C(=O)CC(C3=CC4=C(C=C3)OCO4)[NH2+]CC5=CC=NC=C5

Isomeric SMILES

CN1C2=CC=CC=C2C(=O)C(=C1[O-])C(=O)C[C@@H](C3=CC4=C(C=C3)OCO4)[NH2+]CC5=CC=NC=C5

InChI

InChI=1S/C26H23N3O5/c1-29-20-5-3-2-4-18(20)25(31)24(26(29)32)21(30)13-19(28-14-16-8-10-27-11-9-16)17-6-7-22-23(12-17)34-15-33-22/h2-12,19,28,32H,13-15H2,1H3/t19-/m0/s1