sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate

C16H35NaO7P2 — CID 23663925

IUPACsodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate
SMILESCCCCCCCCCCCCCCCOP(=O)([O-])C(O)P(=O)(O)O.[Na+]
InChIInChI=1S/C16H36O7P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-25(21,22)16(17)24(18,19)20;/h16-17H,2-15H2,1H3,(H,21,22)(H2,18,19,20);/q;+1/p-1
InChIKeyJOBXEIZHSFPPQI-UHFFFAOYSA-M
MW424.39 g/mol
LogP1.11
Rot. Bonds17

About sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate

sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate (PubChem CID 23663925) has the molecular formula C16H35NaO7P2 and a molecular weight of 424.39 g/mol. Its IUPAC name is sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate.

Molecular Properties

Compound Namesodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate
PubChem CID23663925
Molecular FormulaC16H35NaO7P2
Molecular Weight424.39 g/mol
Exact Mass424.18
IUPAC Namesodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate
SMILESCCCCCCCCCCCCCCCOP(=O)([O-])C(O)P(=O)(O)O.[Na+]
InChIInChI=1S/C16H36O7P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-25(21,22)16(17)24(18,19)20;/h16-17H,2-15H2,1H3,(H,21,22)(H2,18,19,20);/q;+1/p-1
InChIKeyJOBXEIZHSFPPQI-UHFFFAOYSA-M
XLogP1.11
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
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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Related Compounds

tetrasodium;tetrakis(hexadecoxy-[hydroxy(phosphono)methyl]phosphinate)
CID 173412799
sodium;dihydrogen phosphate;heptyl dihydrogen phosphate
CID 172707901
octacosyl hydrogen phosphate
CID 20569356
dipotassium;octadecyl phosphate
CID 20511704
dipotassium;tetradecyl phosphate
CID 11089999
calcium dotriacontyl phosphate
CID 164901019
dilithium;tetradecyl phosphate
CID 139820221
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
disodium bis(dioctadecyl phosphate)
CID 172826116
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
azanium tetradecyl phosphate
CID 19028533

Frequently Asked Questions

What is the IUPAC name of sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate?
The IUPAC name of sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate (CID 23663925) is sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate.
What is the SMILES notation for sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate?
The canonical SMILES for sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate is CCCCCCCCCCCCCCCOP(=O)([O-])C(O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate?
The InChIKey is JOBXEIZHSFPPQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36O7P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-25(21,22)16(17)24(18,19)20;/h16-17H,2-15H2,1H3,(H,21,22)(H2,18,19,20);/q;+1/p-1.
What are the key properties of sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate?
sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate has a molecular weight of 424.39 g/mol, XLogP of 1.11, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate is sourced from PubChem (CID 23663925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).