1,5-bis(oxidanyl)pentan-3-yl-(phenylmethyl)azanium; 2-methylbenzenesulfonate

Systemtic Name: 1,5-bis(oxidanyl)pentan-3-yl-(phenylmethyl)azanium; 2-methylbenzenesulfonate Openeye Name: benzyl-[3-hydroxy-1-(2-hydroxyethyl)propyl]ammonium; 2-methylbenzenesulfonate CAS Name: 1,5-dihydroxypentan-3-yl-(phenylmethyl)ammonium; 2-methylbenzenesulfonate IUPAC Name: benzyl(1,5-dihydroxypentan-3-yl)azanium; 2-methylbenzenesulfonate Traditional Name: benzyl-[3-hydroxy-1-(2-hydroxyethyl)propyl]ammonium; 2-methylbesylate Formula: C19H27NO5S MolecularWeight: 381.48638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)[O-].C1=CC=C(C=C1)C[NH2+]C(CCO)CCO

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)[O-].C1=CC=C(C=C1)C[NH2+]C(CCO)CCO

InChI

InChI=1S/C12H19NO2.C7H8O3S/c14-8-6-12(7-9-15)13-10-11-4-2-1-3-5-11;1-6-4-2-3-5-7(6)11(8,9)10/h1-5,12-15H,6-10H2;2-5H,1H3,(H,8,9,10)