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

Systemtic Name: ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylate chloride Openeye Name: ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylate chloride CAS Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methyl-4-pyridin-1-iumyl)-4-piperidinecarboxylic acid ethyl ester chloride IUPAC Name: ethyl 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)piperidine-4-carboxylate chloride Traditional Name: 4-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(1-methylpyridin-1-ium-4-yl)isonipecotic acid ethyl ester chloride Formula: C25H34ClN5O3 MolecularWeight: 488.02216

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C2=CC=[N+](C=C2)C)COC3=CC4=C(CCN(C4)C(=N)N)C=C3.[Cl-]

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C2=CC=[N+](C=C2)C)COC3=CC4=C(CCN(C4)C(=N)N)C=C3.[Cl-]

InChI

InChI=1S/C25H34N5O3.ClH/c1-3-32-23(31)25(9-14-29(15-10-25)21-7-11-28(2)12-8-21)18-33-22-5-4-19-6-13-30(24(26)27)17-20(19)16-22;/h4-5,7-8,11-12,16H,3,6,9-10,13-15,17-18H2,1-2H3,(H3,26,27);1H/q+1;/p-1