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

Systemtic Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid chloride Openeye Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid chloride CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methyl-4-pyridin-1-iumyl)-4-piperidinecarboxylic acid chloride IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylic acid chloride Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)isonipecotic acid chloride Formula: C23H30ClN5O3 MolecularWeight: 459.969

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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.[Cl-]

Isomeric SMILES

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

InChI

InChI=1S/C23H29N5O3.ClH/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);1H