disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron

C16H30Na2O8P2 — CID 19008707

IUPACdisodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
SMILESO=C(CCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C16H32O8P2.2Na/c17-15(25(19,20)21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)26(22,23)24;;/h1-14H2,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2
InChIKeyYUVTUGOECOTPSO-UHFFFAOYSA-L
MW458.34 g/mol
LogP-4.44
Rot. Bonds17

About disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron

disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron (PubChem CID 19008707) has the molecular formula C16H30Na2O8P2 and a molecular weight of 458.34 g/mol. Its IUPAC name is disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron.

Molecular Properties

Compound Namedisodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
PubChem CID19008707
Molecular FormulaC16H30Na2O8P2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Namedisodium;1,16-diphosphonatohexadecane-1,16-dione;hydron
SMILESO=C(CCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/C16H32O8P2.2Na/c17-15(25(19,20)21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)26(22,23)24;;/h1-14H2,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2
InChIKeyYUVTUGOECOTPSO-UHFFFAOYSA-L
XLogP-4.44
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 5-4.44
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;1,9-diphosphonatononane-1,9-dione;hydron
CID 19008760
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;1,16-diphosphonatohexadecane-1,16-dione;hydron?
The IUPAC name of disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron (CID 19008707) is disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron.
What is the SMILES notation for disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron?
The canonical SMILES for disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron is O=C(CCCCCCCCCCCCCCC(=O)P(=O)([O-])[O-])P(=O)([O-])[O-].[H+].[H+].[Na+].[Na+].
What is the InChIKey of disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron?
The InChIKey is YUVTUGOECOTPSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32O8P2.2Na/c17-15(25(19,20)21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)26(22,23)24;;/h1-14H2,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron?
disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron has a molecular weight of 458.34 g/mol, XLogP of -4.44, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,16-diphosphonatohexadecane-1,16-dione;hydron is sourced from PubChem (CID 19008707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).