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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H34NO3.CH4O3S/c1-5-7-9-22-13-17(6-2)11-19(14-22)18(8-10-23)12-20-24-15-21(3,4)16-25-20;1-5(2,3)4/h10-11,13-14,18,20H,5-9,12,15-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1