1-isoquinolin-5-yl-1-[(2-nitrophenyl)methyl]piperidin-1-ium-3-amine

Systemtic Name: 1-isoquinolin-5-yl-1-[(2-nitrophenyl)methyl]piperidin-1-ium-3-amine Openeye Name: 1-(5-isoquinolyl)-1-[(2-nitrophenyl)methyl]piperidin-1-ium-3-amine CAS Name: 1-(5-isoquinolinyl)-1-[(2-nitrophenyl)methyl]-3-piperidin-1-iumamine IUPAC Name: 1-isoquinolin-5-yl-1-[(2-nitrophenyl)methyl]piperidin-1-ium-3-amine Traditional Name: [1-(5-isoquinolyl)-1-(2-nitrobenzyl)piperidin-1-ium-3-yl]amine Formula: C21H23N4O2+ MolecularWeight: 363.43292

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[N+](C1)(CC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC4=C3C=CN=C4)N

Isomeric SMILES

C1CC(C[N+](C1)(CC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC4=C3C=CN=C4)N

InChI

InChI=1S/C21H23N4O2/c22-18-7-4-12-25(15-18,14-17-5-1-2-8-20(17)24(26)27)21-9-3-6-16-13-23-11-10-19(16)21/h1-3,5-6,8-11,13,18H,4,7,12,14-15,22H2/q+1