disodium;1,9-diphosphonatononane-1,9-dione;hydron

C9H16Na2O8P2 — CID 19008760

IUPACdisodium;1,9-diphosphonatononane-1,9-dione;hydron
SMILESO=C(CCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C9H18O8P2.2Na/c10-8(18(12,13)14)6-4-2-1-3-5-7-9(11)19(15,16)17;;/h1-7H2,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyUIYFQMRKMCDXEO-UHFFFAOYSA-L
MW360.15 g/mol
LogP-7.17
Rot. Bonds10

About disodium;1,9-diphosphonatononane-1,9-dione;hydron

disodium;1,9-diphosphonatononane-1,9-dione;hydron (PubChem CID 19008760) has the molecular formula C9H16Na2O8P2 and a molecular weight of 360.15 g/mol. Its IUPAC name is disodium;1,9-diphosphonatononane-1,9-dione;hydron.

Molecular Properties

Compound Namedisodium;1,9-diphosphonatononane-1,9-dione;hydron
PubChem CID19008760
Molecular FormulaC9H16Na2O8P2
Molecular Weight360.15 g/mol
Exact Mass360.01
IUPAC Namedisodium;1,9-diphosphonatononane-1,9-dione;hydron
SMILESO=C(CCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C9H18O8P2.2Na/c10-8(18(12,13)14)6-4-2-1-3-5-7-9(11)19(15,16)17;;/h1-7H2,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyUIYFQMRKMCDXEO-UHFFFAOYSA-L
XLogP-7.17
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 5-7.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
CID 19008707
disodium;1-dimethoxyphosphoryl-12-phosphonatododecane-1,12-dione
CID 19008713
disodium;1-dimethoxyphosphoryl-20-phosphonatoicosane-1,20-dione
CID 19008783
disodium;1-dimethoxyphosphoryl-7-phosphonatoheptane-1,7-dione
CID 19008744
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
sodium;carbonic acid;iron(2+);phosphate
CID 175564930
1,18-bis(dimethoxyphosphoryl)octadecane-1,18-dione
CID 19008689
1-di(octanoyl)phosphoryloctan-1-one
CID 175068984
(2,7-dioxo-7-phosphonoheptanoyl)phosphonic acid
CID 123379596
disodium;undecanedioate
CID 15107599
dipotassium;trisodium;hydron;triphosphate
CID 173105953
trisodium;hydrogen peroxide;phosphate
CID 161125728

Frequently Asked Questions

What is the IUPAC name of disodium;1,9-diphosphonatononane-1,9-dione;hydron?
The IUPAC name of disodium;1,9-diphosphonatononane-1,9-dione;hydron (CID 19008760) is disodium;1,9-diphosphonatononane-1,9-dione;hydron.
What is the SMILES notation for disodium;1,9-diphosphonatononane-1,9-dione;hydron?
The canonical SMILES for disodium;1,9-diphosphonatononane-1,9-dione;hydron is O=C(CCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+].
What is the InChIKey of disodium;1,9-diphosphonatononane-1,9-dione;hydron?
The InChIKey is UIYFQMRKMCDXEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H18O8P2.2Na/c10-8(18(12,13)14)6-4-2-1-3-5-7-9(11)19(15,16)17;;/h1-7H2,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;1,9-diphosphonatononane-1,9-dione;hydron?
disodium;1,9-diphosphonatononane-1,9-dione;hydron has a molecular weight of 360.15 g/mol, XLogP of -7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,9-diphosphonatononane-1,9-dione;hydron is sourced from PubChem (CID 19008760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).