3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3-nitrophenyl)methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzyl)piperidin-1-ium-3-yl]methanone Formula: C22H26N3O3+ MolecularWeight: 380.46014

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C22H25N3O3/c26-22(24-12-10-18-6-1-2-7-19(18)16-24)20-8-4-11-23(15-20)14-17-5-3-9-21(13-17)25(27)28/h1-3,5-7,9,13,20H,4,8,10-12,14-16H2/p+1/t20-/m0/s1