2-[(4-tert-butylphenyl)methyl]-7-chloranyl-8aH-isoquinolin-2-ium-1-one

Systemtic Name: 2-[(4-tert-butylphenyl)methyl]-7-chloranyl-8aH-isoquinolin-2-ium-1-one Openeye Name: 2-[(4-tert-butylphenyl)methyl]-7-chloro-8aH-isoquinolin-2-ium-1-one CAS Name: 2-[(4-tert-butylphenyl)methyl]-7-chloro-8aH-isoquinolin-2-ium-1-one IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-7-chloro-8aH-isoquinolin-2-ium-1-one Traditional Name: 2-(4-tert-butylbenzyl)-7-chloro-8aH-isoquinolin-2-ium-1-one Formula: C20H21ClNO+ MolecularWeight: 326.83984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C[N+]2=CC=C3C=CC(=CC3C2=O)Cl

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C[N+]2=CC=C3C=CC(=CC3C2=O)Cl

InChI

InChI=1S/C20H21ClNO/c1-20(2,3)16-7-4-14(5-8-16)13-22-11-10-15-6-9-17(21)12-18(15)19(22)23/h4-12,18H,13H2,1-3H3/q+1