2-[7-[(4-carbamimidoylphenyl)carbamoyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoic acid

Systemtic Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoic acid Openeye Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid CAS Name: 2-[7-[(4-carbamimidoylanilino)-oxomethyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid IUPAC Name: 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid Traditional Name: 2-[7-[(4-amidinophenyl)carbamoyl]-2-propyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid Formula: C22H27N4O3+ MolecularWeight: 395.47478

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCC[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/C22H26N4O3/c1-2-10-26(14-20(27)28)11-9-15-3-4-17(12-18(15)13-26)22(29)25-19-7-5-16(6-8-19)21(23)24/h3-8,12H,2,9-11,13-14H2,1H3,(H4-,23,24,25,27,28,29)/p+1