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

Systemtic Name: butyl 4-(2-isoquinolin-2-ium-2-ylethanoylamino)benzoate Openeye Name: butyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate CAS Name: 4-[[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate Traditional Name: 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoic acid butyl ester Formula: C22H23N2O3+ MolecularWeight: 363.42962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O3/c1-2-3-14-27-22(26)18-8-10-20(11-9-18)23-21(25)16-24-13-12-17-6-4-5-7-19(17)15-24/h4-13,15H,2-3,14,16H2,1H3/p+1