[2-(4-tert-butylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride

Systemtic Name: [2-(4-tert-butylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride Openeye Name: [2-(4-tert-butylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride CAS Name: 1-adamantanecarboxylic acid [2-(4-tert-butylphenyl)-3-pyridin-1-iumyl] ester chloride IUPAC Name: [2-(4-tert-butylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride Traditional Name: adamantane-1-carboxylic acid [2-(4-tert-butylphenyl)pyridin-1-ium-3-yl] ester chloride Formula: C26H32ClNO2 MolecularWeight: 425.99078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C(C=CC=[NH+]2)OC(=O)C34CC5CC(C3)CC(C5)C4.[Cl-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C(C=CC=[NH+]2)OC(=O)C34CC5CC(C3)CC(C5)C4.[Cl-]

InChI

InChI=1S/C26H31NO2.ClH/c1-25(2,3)21-8-6-20(7-9-21)23-22(5-4-10-27-23)29-24(28)26-14-17-11-18(15-26)13-19(12-17)16-26;/h4-10,17-19H,11-16H2,1-3H3;1H