(8S,8aS)-6-azanyl-7,7-dicyano-2-methyl-8-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate

Systemtic Name: (8S,8aS)-6-azanyl-7,7-dicyano-2-methyl-8-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Openeye Name: (8S,8aS)-6-amino-7,7-dicyano-2-methyl-8-(4-pyridyl)-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate CAS Name: (8S,8aS)-6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate IUPAC Name: (8S,8aS)-6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Traditional Name: (8S,8aS)-6-amino-7,7-dicyano-2-methyl-8-(4-pyridyl)-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Formula: C18H17N5O2 MolecularWeight: 335.35988

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC=C2C(C1)C(C(C(=C2C(=O)[O-])N)(C#N)C#N)C3=CC=NC=C3

Isomeric SMILES

C[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=C2C(=O)[O-])N)(C#N)C#N)C3=CC=NC=C3

InChI

InChI=1S/C18H17N5O2/c1-23-7-4-12-13(8-23)15(11-2-5-22-6-3-11)18(9-19,10-20)16(21)14(12)17(24)25/h2-6,13,15H,7-8,21H2,1H3,(H,24,25)/t13-,15-/m1/s1