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

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

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(C=C1)COC2=CC3=C(CCN(C3)C(=N)N)C=C2)N4CCC(CC4)C(=O)O

Isomeric SMILES

C[N+]1=C(C=C(C=C1)COC2=CC3=C(CCN(C3)C(=N)N)C=C2)N4CCC(CC4)C(=O)O

InChI

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