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

Systemtic Name: 2-[2-butyl-7-[(4-carbamimidoylphenyl)carbonylamino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoic acid Openeye Name: 2-[2-butyl-7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid CAS Name: 2-[2-butyl-7-[[(4-carbamimidoylphenyl)-oxomethyl]amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid IUPAC Name: 2-[2-butyl-7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid Traditional Name: 2-[7-[(4-amidinobenzoyl)amino]-2-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetic acid Formula: C23H29N4O3+ MolecularWeight: 409.50136

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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