methyl (3R)-2-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: methyl (3R)-2-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: methyl (3R)-2-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3R)-2-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3R)-2-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester Formula: C17H21N4O4+ MolecularWeight: 345.37304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C[NH+]2CC3=CC=CC=C3CC2C(=O)OC)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1C[NH+]2CC3=CC=CC=C3C[C@@H]2C(=O)OC)C)[N+](=O)[O-]

InChI

InChI=1S/C17H20N4O4/c1-11-16(21(23)24)12(2)20(18-11)10-19-9-14-7-5-4-6-13(14)8-15(19)17(22)25-3/h4-7,15H,8-10H2,1-3H3/p+1/t15-/m1/s1