4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methylpyrimidin-1-ium-4-yl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methylpyrimidin-1-ium-4-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methylpyrimidin-1-ium-4-yl)methyl]piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methyl-4-pyrimidin-1-iumyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methylpyrimidin-1-ium-4-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-[(1-methylpyrimidin-1-ium-4-yl)methyl]isonipecotic acid Formula: C23H31N6O3+ MolecularWeight: 439.53064

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN=C(C=C1)CN2CCC(CC2)(COC3=CC4=C(CCN(C4)C(=N)N)C=C3)C(=O)O

Isomeric SMILES

C[N+]1=CN=C(C=C1)CN2CCC(CC2)(COC3=CC4=C(CCN(C4)C(=N)N)C=C3)C(=O)O

InChI

InChI=1S/C23H30N6O3/c1-27-8-5-19(26-16-27)14-28-10-6-23(7-11-28,21(30)31)15-32-20-3-2-17-4-9-29(22(24)25)13-18(17)12-20/h2-3,5,8,12,16H,4,6-7,9-11,13-15H2,1H3,(H3-,24,25,30,31)/p+1