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

Systemtic Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanoate dihydrochloride Openeye Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]acetate dihydrochloride CAS Name: 2-[7-[(4-carbamimidoylanilino)-oxomethyl]-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]acetate dihydrochloride IUPAC Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]acetate dihydrochloride Traditional Name: 2-[7-[(4-amidinophenyl)carbamoyl]-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]acetate dihydrochloride Formula: C21H25Cl2N4O3- MolecularWeight: 452.3542

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C2=C(CCN1CC(=O)[O-])C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=N)N.Cl.Cl

Isomeric SMILES

CCC1C2=C(CCN1CC(=O)[O-])C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=N)N.Cl.Cl

InChI

InChI=1S/C21H24N4O3.2ClH/c1-2-18-17-11-15(4-3-13(17)9-10-25(18)12-19(26)27)21(28)24-16-7-5-14(6-8-16)20(22)23;;/h3-8,11,18H,2,9-10,12H2,1H3,(H3,22,23)(H,24,28)(H,26,27);2*1H/p-1