(3S)-2-(5-methylpyridin-1-ium-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-(5-methylpyridin-1-ium-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-(5-methylpyridin-1-ium-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-(5-methyl-2-pyridin-1-iumyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-(5-methylpyridin-1-ium-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-(5-methylpyridin-1-ium-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C16H16N2O2 MolecularWeight: 268.31044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[NH+]=C(C=C1)N2CC3=CC=CC=C3CC2C(=O)[O-]

Isomeric SMILES

CC1=C[NH+]=C(C=C1)N2CC3=CC=CC=C3C[C@H]2C(=O)[O-]

InChI

InChI=1S/C16H16N2O2/c1-11-6-7-15(17-9-11)18-10-13-5-3-2-4-12(13)8-14(18)16(19)20/h2-7,9,14H,8,10H2,1H3,(H,19,20)/t14-/m0/s1