[2-[2-(4-methoxyphenyl)ethyl]-6-methyl-pyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride

Systemtic Name: [2-[2-(4-methoxyphenyl)ethyl]-6-methyl-pyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride Openeye Name: [2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridyl] adamantane-1-carboxylate hydrate hydrochloride CAS Name: 1-adamantanecarboxylic acid [2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl] ester hydrate hydrochloride IUPAC Name: [2-[2-(4-methoxyphenyl)ethyl]-6-methylpyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride Traditional Name: adamantane-1-carboxylic acid [2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridyl] ester hydrate hydrochloride Formula: C26H34ClNO4 MolecularWeight: 460.00546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C=C1)OC(=O)C23CC4CC(C2)CC(C4)C3)CCC5=CC=C(C=C5)OC.O.Cl

Isomeric SMILES

CC1=NC(=C(C=C1)OC(=O)C23CC4CC(C2)CC(C4)C3)CCC5=CC=C(C=C5)OC.O.Cl

InChI

InChI=1S/C26H31NO3.ClH.H2O/c1-17-3-10-24(23(27-17)9-6-18-4-7-22(29-2)8-5-18)30-25(28)26-14-19-11-20(15-26)13-21(12-19)16-26;;/h3-5,7-8,10,19-21H,6,9,11-16H2,1-2H3;1H;1H2