1-[5-nitro-2-[4-(phenylmethyl)piperidin-1-yl]phenyl]-3,4-dihydroisoquinolin-2-ium

Systemtic Name: 1-[5-nitro-2-[4-(phenylmethyl)piperidin-1-yl]phenyl]-3,4-dihydroisoquinolin-2-ium Openeye Name: 1-[2-(4-benzyl-1-piperidyl)-5-nitro-phenyl]-3,4-dihydroisoquinolin-2-ium CAS Name: 1-[5-nitro-2-[4-(phenylmethyl)-1-piperidinyl]phenyl]-3,4-dihydroisoquinolin-2-ium IUPAC Name: 1-[2-(4-benzylpiperidin-1-yl)-5-nitrophenyl]-3,4-dihydroisoquinolin-2-ium Traditional Name: 1-[2-(4-benzylpiperidino)-5-nitro-phenyl]-3,4-dihydroisoquinolin-2-ium Formula: C27H28N3O2+ MolecularWeight: 426.53012

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C4=[NH+]CCC5=CC=CC=C54

Isomeric SMILES

C1CN(CCC1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C4=[NH+]CCC5=CC=CC=C54

InChI

InChI=1S/C27H27N3O2/c31-30(32)23-10-11-26(25(19-23)27-24-9-5-4-8-22(24)12-15-28-27)29-16-13-21(14-17-29)18-20-6-2-1-3-7-20/h1-11,19,21H,12-18H2/p+1