2-[2-butyl-7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoate

Systemtic Name: 2-[2-butyl-7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoate Openeye Name: 2-[2-butyl-7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate CAS Name: 2-[2-butyl-7-[(4-carbamimidoylanilino)-oxomethyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate IUPAC Name: 2-[2-butyl-7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate Traditional Name: 2-[7-[(4-amidinophenyl)carbamoyl]-2-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate Formula: C23H28N4O3 MolecularWeight: 408.49342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCC2=C(C1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=N)N)CC(=O)[O-]

Isomeric SMILES

CCCC[N+]1(CCC2=C(C1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=N)N)CC(=O)[O-]

InChI

InChI=1S/C23H28N4O3/c1-2-3-11-27(15-21(28)29)12-10-16-4-5-18(13-19(16)14-27)23(30)26-20-8-6-17(7-9-20)22(24)25/h4-9,13H,2-3,10-12,14-15H2,1H3,(H4-,24,25,26,28,29,30)