[4-(1-adamantylcarbonylamino)-2,6-dimethyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride

Systemtic Name: [4-(1-adamantylcarbonylamino)-2,6-dimethyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride Openeye Name: [4-(adamantane-1-carbonylamino)-2,6-dimethyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate chloride CAS Name: 1-adamantanecarboxylic acid [4-[[1-adamantyl(oxo)methyl]amino]-2,6-dimethyl-3-pyridin-1-iumyl] ester chloride IUPAC Name: [4-(adamantane-1-carbonylamino)-2,6-dimethylpyridin-1-ium-3-yl] adamantane-1-carboxylate chloride Traditional Name: adamantane-1-carboxylic acid [4-(adamantane-1-carbonylamino)-2,6-dimethyl-pyridin-1-ium-3-yl] ester chloride Formula: C29H39ClN2O3 MolecularWeight: 499.08456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C(=C(C(=C1)NC(=O)C23CC4CC(C2)CC(C4)C3)OC(=O)C56CC7CC(C5)CC(C7)C6)C.[Cl-]

Isomeric SMILES

CC1=[NH+]C(=C(C(=C1)NC(=O)C23CC4CC(C2)CC(C4)C3)OC(=O)C56CC7CC(C5)CC(C7)C6)C.[Cl-]

InChI

InChI=1S/C29H38N2O3.ClH/c1-16-3-24(31-26(32)28-10-18-4-19(11-28)6-20(5-18)12-28)25(17(2)30-16)34-27(33)29-13-21-7-22(14-29)9-23(8-21)15-29;/h3,18-23H,4-15H2,1-2H3,(H,30,31,32);1H