[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-nitrobenzoate

Systemtic Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-nitrobenzoate Openeye Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [1-isoquinolin-2-iumyl(phenyl)methyl] ester IUPAC Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [isoquinolin-2-ium-1-yl(phenyl)methyl] ester Formula: C23H17N2O4+ MolecularWeight: 385.39208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C2=[NH+]C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C(C2=[NH+]C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H16N2O4/c26-23(18-10-12-19(13-11-18)25(27)28)29-22(17-7-2-1-3-8-17)21-20-9-5-4-6-16(20)14-15-24-21/h1-15,22H/p+1