7-nitro-2-[1-(phenylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride

Systemtic Name: 7-nitro-2-[1-(phenylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride Openeye Name: 2-(1-benzylpiperidin-1-ium-3-yl)-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride CAS Name: 7-nitro-2-[1-(phenylmethyl)-3-piperidin-1-iumyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride IUPAC Name: 2-(1-benzylpiperidin-1-ium-3-yl)-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride Traditional Name: 2-(1-benzylpiperidin-1-ium-3-yl)-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride Formula: C21H27Cl2N3O2 MolecularWeight: 424.36398

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=CC=C2)[NH+]3CCC4=C(C3)C=C(C=C4)[N+](=O)[O-].[Cl-].[Cl-]

Isomeric SMILES

C1CC(C[NH+](C1)CC2=CC=CC=C2)[NH+]3CCC4=C(C3)C=C(C=C4)[N+](=O)[O-].[Cl-].[Cl-]

InChI

InChI=1S/C21H25N3O2.2ClH/c25-24(26)20-9-8-18-10-12-23(15-19(18)13-20)21-7-4-11-22(16-21)14-17-5-2-1-3-6-17;;/h1-3,5-6,8-9,13,21H,4,7,10-12,14-16H2;2*1H