3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-(m-tolylmethyl)piperidin-1-ium-3-yl]methanone; 2-hydroxy-2-oxo-acetate CAS Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methylphenyl)methyl]-3-piperidin-1-iumyl]methanone; 2-hydroxy-2-oxoacetate IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-hydroxy-2-oxoacetate Traditional Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methylbenzyl)piperidin-1-ium-3-yl]methanone binoxalate Formula: C25H30N2O5 MolecularWeight: 438.5161

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCCC(C2)C(=O)N3CCC4=CC=CC=C4C3.C(=O)(C(=O)[O-])O

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCCC(C2)C(=O)N3CCC4=CC=CC=C4C3.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C23H28N2O.C2H2O4/c1-18-6-4-7-19(14-18)15-24-12-5-10-22(16-24)23(26)25-13-11-20-8-2-3-9-21(20)17-25;3-1(4)2(5)6/h2-4,6-9,14,22H,5,10-13,15-17H2,1H3;(H,3,4)(H,5,6)