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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methyl-4-pyridin-1-iumyl)-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)isonipecotic acid Formula: C23H30N5O3+ MolecularWeight: 424.516

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)N2CCC(CC2)(COC3=CC4=C(CCN(C4)C(=N)N)C=C3)C(=O)O

Isomeric SMILES

C[N+]1=CC=C(C=C1)N2CCC(CC2)(COC3=CC4=C(CCN(C4)C(=N)N)C=C3)C(=O)O

InChI

InChI=1S/C23H29N5O3/c1-26-9-5-19(6-10-26)27-12-7-23(8-13-27,21(29)30)16-31-20-3-2-17-4-11-28(22(24)25)15-18(17)14-20/h2-3,5-6,9-10,14H,4,7-8,11-13,15-16H2,1H3,(H3-,24,25,29,30)/p+1