sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate

C9H22NNaO7P2 — CID 23670359

IUPACsodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
InChIKeyLXLBEOAZMZAZND-UHFFFAOYSA-M
MW341.21 g/mol
LogP-3.13
Rot. Bonds9

About sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate

sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate (PubChem CID 23670359) has the molecular formula C9H22NNaO7P2 and a molecular weight of 341.21 g/mol. Its IUPAC name is sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate.

Molecular Properties

Compound Namesodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
PubChem CID23670359
Molecular FormulaC9H22NNaO7P2
Molecular Weight341.21 g/mol
Exact Mass341.08
IUPAC Namesodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
InChIKeyLXLBEOAZMZAZND-UHFFFAOYSA-M
XLogP-3.13
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 5-3.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The IUPAC name of sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate (CID 23670359) is sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate.
What is the SMILES notation for sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The canonical SMILES for sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate is CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The InChIKey is LXLBEOAZMZAZND-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1.
What are the key properties of sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate has a molecular weight of 341.21 g/mol, XLogP of -3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate is sourced from PubChem (CID 23670359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).