disodium 3-[3-(3-sulfonatopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonate

Systemtic Name: disodium 3-[3-(3-sulfonatopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonate Openeye Name: disodium 3-[3-(3-sulfonatopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonate CAS Name: disodium 3-[[3-(3-sulfonatopropylthio)-2-quinoxalinyl]thio]-1-propanesulfonate IUPAC Name: disodium 3-[3-(3-sulfonatopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonate Traditional Name: disodium 3-[[3-(3-sulfonatopropylthio)quinoxalin-2-yl]thio]propane-1-sulfonate Formula: C14H16N2Na2O6S4 MolecularWeight: 482.52618

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(C(=N2)SCCCS(=O)(=O)[O-])SCCCS(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(C(=N2)SCCCS(=O)(=O)[O-])SCCCS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C14H18N2O6S4.2Na/c17-25(18,19)9-3-7-23-13-14(24-8-4-10-26(20,21)22)16-12-6-2-1-5-11(12)15-13;;/h1-2,5-6H,3-4,7-10H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2