3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxidanylidene-ethyl]-ethyl-azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxidanylidene-ethyl]-ethyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]-ethyl-ammonio]propane-1-sulfonate CAS Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylammonio]-1-propanesulfonate IUPAC Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazaniumyl]propane-1-sulfonate Traditional Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-ethyl]-ethyl-ammonio]propane-1-sulfonate Formula: C15H22N2O6S MolecularWeight: 358.40998

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CCCS(=O)(=O)[O-])CC(=O)NC1=CC2=C(C=C1)OCCO2

Isomeric SMILES

CC[NH+](CCCS(=O)(=O)[O-])CC(=O)NC1=CC2=C(C=C1)OCCO2

InChI

InChI=1S/C15H22N2O6S/c1-2-17(6-3-9-24(19,20)21)11-15(18)16-12-4-5-13-14(10-12)23-8-7-22-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,16,18)(H,19,20,21)