3-(1-butyl-5-methyl-pyridin-1-ium-3-yl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-butanal; methanesulfonate

Systemtic Name: 3-(1-butyl-5-methyl-pyridin-1-ium-3-yl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-butanal; methanesulfonate Openeye Name: 3-(1-butyl-5-methyl-pyridin-1-ium-3-yl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-butanal; methanesulfonate CAS Name: 3-(1-butyl-5-methyl-3-pyridin-1-iumyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal; methanesulfonate IUPAC Name: 3-(1-butyl-5-methylpyridin-1-ium-3-yl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal; methanesulfonate Traditional Name: 3-(1-butyl-5-methyl-pyridin-1-ium-3-yl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-butyraldehyde mesylate Formula: C22H37NO6S MolecularWeight: 443.59728

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC(=CC(=C1)C(CC2OCC(CO2)(C)C)C(C)C=O)C.CS(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=CC(=CC(=C1)C(CC2OCC(CO2)(C)C)C(C)C=O)C.CS(=O)(=O)[O-]

InChI

InChI=1S/C21H34NO3.CH4O3S/c1-6-7-8-22-11-16(2)9-18(12-22)19(17(3)13-23)10-20-24-14-21(4,5)15-25-20;1-5(2,3)4/h9,11-13,17,19-20H,6-8,10,14-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1