tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol

C7H7NNa4O7P2 — CID 172750109

IUPACtetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol
SMILESO=P([O-])([O-])C(O)(Cc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H11NO7P2.4Na/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6;;;;/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15);;;;/q;4*+1/p-4
InChIKeyKGHBDXXHBGOEFP-UHFFFAOYSA-J
MW371.04 g/mol
LogP-14.89
Rot. Bonds4

About tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol

tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol (PubChem CID 172750109) has the molecular formula C7H7NNa4O7P2 and a molecular weight of 371.04 g/mol. Its IUPAC name is tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol.

Molecular Properties

Compound Nametetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol
PubChem CID172750109
Molecular FormulaC7H7NNa4O7P2
Molecular Weight371.04 g/mol
Exact Mass370.93
IUPAC Nametetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol
SMILESO=P([O-])([O-])C(O)(Cc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H11NO7P2.4Na/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6;;;;/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15);;;;/q;4*+1/p-4
InChIKeyKGHBDXXHBGOEFP-UHFFFAOYSA-J
XLogP-14.89
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.04
LogP ≤ 5-14.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-phosphono-3-pyridin-2-ylpropanoic acid
CID 19084753
trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
CID 19956986
copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate
CID 139146646
2-cyclohexyl-1-pyridin-2-ylpropan-2-ol
CID 114794983
ethyl 2-dimethoxyphosphoryl-2-hydroxy-3-pyridin-2-ylpropanoate
CID 19084757
2-amino-2-(pyridin-2-ylmethyl)propane-1,3-diol;dihydrochloride
CID 23111151
dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
CID 24844771
2-(furan-3-yl)-1-pyridin-2-ylpropan-2-ol
CID 115467149
diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
CID 103973006
[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
CID 18542139
1-(ethylamino)-2-methyl-3-pyridin-2-ylpropan-2-ol
CID 66039373
2,2-bis(pyridin-2-ylmethyl)pentanoic acid
CID 67287771

Frequently Asked Questions

What is the IUPAC name of tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol?
The IUPAC name of tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol (CID 172750109) is tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol.
What is the SMILES notation for tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol?
The canonical SMILES for tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol is O=P([O-])([O-])C(O)(Cc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol?
The InChIKey is KGHBDXXHBGOEFP-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H11NO7P2.4Na/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6;;;;/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol?
tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol has a molecular weight of 371.04 g/mol, XLogP of -14.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol is sourced from PubChem (CID 172750109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).