methyl sulfate; pentan-3-yl-[2-(1-phenyl-2-propanoyloxy-ethyl)sulfanylethyl]azanium

Systemtic Name: methyl sulfate; pentan-3-yl-[2-(1-phenyl-2-propanoyloxy-ethyl)sulfanylethyl]azanium Openeye Name: 1-ethylpropyl-[2-(1-phenyl-2-propanoyloxy-ethyl)sulfanylethyl]ammonium; methyl sulfate CAS Name: methyl sulfate; 2-[[2-(1-oxopropoxy)-1-phenylethyl]thio]ethyl-pentan-3-ylammonium IUPAC Name: methyl sulfate; pentan-3-yl-[2-(1-phenyl-2-propanoyloxyethyl)sulfanylethyl]azanium Traditional Name: 1-ethylpropyl-[2-[(1-phenyl-2-propionyloxy-ethyl)thio]ethyl]ammonium; methyl sulfate Formula: C19H33NO6S2 MolecularWeight: 435.59842

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)[NH2+]CCSC(COC(=O)CC)C1=CC=CC=C1.COS(=O)(=O)[O-]

Isomeric SMILES

CCC(CC)[NH2+]CCSC(COC(=O)CC)C1=CC=CC=C1.COS(=O)(=O)[O-]

InChI

InChI=1S/C18H29NO2S.CH4O4S/c1-4-16(5-2)19-12-13-22-17(14-21-18(20)6-3)15-10-8-7-9-11-15;1-5-6(2,3)4/h7-11,16-17,19H,4-6,12-14H2,1-3H3;1H3,(H,2,3,4)