[[4-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylbutylamino]-phosphono-methyl]phosphonic acid

Systemtic Name: [[4-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylbutylamino]-phosphono-methyl]phosphonic acid Openeye Name: [[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutylamino]-phosphono-methyl]phosphonic acid CAS Name: [[4-[(1-oxido-2-pyridin-1-iumyl)thio]butylamino]-phosphonomethyl]phosphonic acid IUPAC Name: [[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid Traditional Name: [[4-[(1-oxidopyridin-1-ium-2-yl)thio]butylamino]-phosphono-methyl]phosphonic acid Formula: C10H18N2O7P2S MolecularWeight: 372.271642

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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-]

Isomeric SMILES

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

InChI

InChI=1S/C10H18N2O7P2S/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)