3-(6-azanyl-5,7,7-tricyano-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate

Systemtic Name: 3-(6-azanyl-5,7,7-tricyano-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate Openeye Name: 3-(6-amino-5,7,7-tricyano-2-isopropyl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate CAS Name: 3-(6-amino-5,7,7-tricyano-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate IUPAC Name: 3-(6-amino-5,7,7-tricyano-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate Traditional Name: 3-(6-amino-5,7,7-tricyano-2-isopropyl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-8-yl)phenolate Formula: C21H21N5O MolecularWeight: 359.42434

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O/c1-13(2)26-7-6-16-17(9-22)20(25)21(11-23,12-24)19(18(16)10-26)14-4-3-5-15(27)8-14/h3-6,8,13,18-19,27H,7,10,25H2,1-2H3