trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol

C11H15NNa3O7P2S- — CID 19956986

IUPACtrisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
SMILESO=P([O-])([O-])C(O)(CCCCCSc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19NO7P2S.3Na/c13-11(20(14,15)16,21(17,18)19)7-3-1-5-9-22-10-6-2-4-8-12-10;;;/h2,4,6,8,13H,1,3,5,7,9H2,(H2,14,15,16)(H2,17,18,19);;;/q;3*+1/p-4
InChIKeyNQQCQKNKDZFZHE-UHFFFAOYSA-J
MW436.23 g/mol
LogP-9.78
Rot. Bonds9

About trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol

trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol (PubChem CID 19956986) has the molecular formula C11H15NNa3O7P2S- and a molecular weight of 436.23 g/mol. Its IUPAC name is trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol.

Molecular Properties

Compound Nametrisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
PubChem CID19956986
Molecular FormulaC11H15NNa3O7P2S-
Molecular Weight436.23 g/mol
Exact Mass435.97
IUPAC Nametrisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
SMILESO=P([O-])([O-])C(O)(CCCCCSc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19NO7P2S.3Na/c13-11(20(14,15)16,21(17,18)19)7-3-1-5-9-22-10-6-2-4-8-12-10;;;/h2,4,6,8,13H,1,3,5,7,9H2,(H2,14,15,16)(H2,17,18,19);;;/q;3*+1/p-4
InChIKeyNQQCQKNKDZFZHE-UHFFFAOYSA-J
XLogP-9.78
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 5-9.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol?
The IUPAC name of trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol (CID 19956986) is trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol.
What is the SMILES notation for trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol?
The canonical SMILES for trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol is O=P([O-])([O-])C(O)(CCCCCSc1ccccn1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol?
The InChIKey is NQQCQKNKDZFZHE-UHFFFAOYSA-J. The full InChI is InChI=1S/C11H19NO7P2S.3Na/c13-11(20(14,15)16,21(17,18)19)7-3-1-5-9-22-10-6-2-4-8-12-10;;;/h2,4,6,8,13H,1,3,5,7,9H2,(H2,14,15,16)(H2,17,18,19);;;/q;3*+1/p-4.
What are the key properties of trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol?
trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol has a molecular weight of 436.23 g/mol, XLogP of -9.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol is sourced from PubChem (CID 19956986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).