[2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride hydrate

Systemtic Name: [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride hydrate Openeye Name: [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride hydrate CAS Name: 1-adamantanecarboxylic acid [2-(4-ethoxy-3,5-dimethylphenyl)-3-pyridin-1-iumyl] ester chloride hydrate IUPAC Name: [2-(4-ethoxy-3,5-dimethylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride hydrate Traditional Name: adamantane-1-carboxylic acid [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] ester chloride hydrate Formula: C26H34ClNO4 MolecularWeight: 460.00546

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1C)C2=C(C=CC=[NH+]2)OC(=O)C34CC5CC(C3)CC(C5)C4)C.O.[Cl-]

Isomeric SMILES

CCOC1=C(C=C(C=C1C)C2=C(C=CC=[NH+]2)OC(=O)C34CC5CC(C3)CC(C5)C4)C.O.[Cl-]

InChI

InChI=1S/C26H31NO3.ClH.H2O/c1-4-29-24-16(2)8-21(9-17(24)3)23-22(6-5-7-27-23)30-25(28)26-13-18-10-19(14-26)12-20(11-18)15-26;;/h5-9,18-20H,4,10-15H2,1-3H3;1H;1H2