propyl 4-(2-isoquinolin-2-ium-2-ylethanoylamino)benzoate

Systemtic Name: propyl 4-(2-isoquinolin-2-ium-2-ylethanoylamino)benzoate Openeye Name: propyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate CAS Name: 4-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]benzoic acid propyl ester IUPAC Name: propyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate Traditional Name: 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoic acid propyl ester Formula: C21H21N2O3+ MolecularWeight: 349.40304

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=C(C=C1)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2

Isomeric SMILES

CCCOC(=O)C1=CC=C(C=C1)NC(=O)C[N+]2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C21H20N2O3/c1-2-13-26-21(25)17-7-9-19(10-8-17)22-20(24)15-23-12-11-16-5-3-4-6-18(16)14-23/h3-12,14H,2,13,15H2,1H3/p+1