trisodium [[4-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylbutylamino]-phosphonato-methyl]-oxidanyl-phosphinate

Systemtic Name: trisodium [[4-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylbutylamino]-phosphonato-methyl]-oxidanyl-phosphinate Openeye Name: trisodium hydroxy-[[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutylamino]-phosphonato-methyl]phosphinate CAS Name: trisodium hydroxy-[[4-[(1-oxido-2-pyridin-1-iumyl)thio]butylamino]-phosphonatomethyl]phosphinate IUPAC Name: trisodium hydroxy-[[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutylamino]-phosphonatomethyl]phosphinate Traditional Name: trisodium hydroxy-[[4-[(1-oxidopyridin-1-ium-2-yl)thio]butylamino]-phosphonato-methyl]phosphinate Formula: C10H15N2Na3O7P2S MolecularWeight: 438.217132

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C(=C1)SCCCCNC(P(=O)(O)[O-])P(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=[N+](C(=C1)SCCCCNC(P(=O)(O)[O-])P(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C10H18N2O7P2S.3Na/c13-12-7-3-1-5-9(12)22-8-4-2-6-11-10(20(14,15)16)21(17,18)19;;;/h1,3,5,7,10-11H,2,4,6,8H2,(H2,14,15,16)(H2,17,18,19);;;/q;3*+1/p-3