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

Systemtic Name: [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate Openeye Name: [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [2-(4-ethoxy-3,5-dimethylphenyl)-3-pyridin-1-iumyl] ester IUPAC Name: [2-(4-ethoxy-3,5-dimethylphenyl)pyridin-1-ium-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [2-(4-ethoxy-3,5-dimethyl-phenyl)pyridin-1-ium-3-yl] ester Formula: C26H32NO3+ MolecularWeight: 406.53718

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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

Isomeric SMILES

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

InChI

InChI=1S/C26H31NO3/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/p+1