disodium bis(dioctadecyl phosphate)

C72H148Na2O8P2 — CID 172826116

IUPACdisodium bis(dioctadecyl phosphate)
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/2C36H75O4P.2Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*3-36H2,1-2H3,(H,37,38);;/q;;2*+1/p-2
InChIKeyUWQKAMDFYWXIMU-UHFFFAOYSA-L
MW1249.90 g/mol
LogP20.03
Rot. Bonds72

About disodium bis(dioctadecyl phosphate)

disodium bis(dioctadecyl phosphate) (PubChem CID 172826116) has the molecular formula C72H148Na2O8P2 and a molecular weight of 1249.90 g/mol. Its IUPAC name is disodium bis(dioctadecyl phosphate).

Molecular Properties

Compound Namedisodium bis(dioctadecyl phosphate)
PubChem CID172826116
Molecular FormulaC72H148Na2O8P2
Molecular Weight1249.90 g/mol
Exact Mass1249.04
IUPAC Namedisodium bis(dioctadecyl phosphate)
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/2C36H75O4P.2Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*3-36H2,1-2H3,(H,37,38);;/q;;2*+1/p-2
InChIKeyUWQKAMDFYWXIMU-UHFFFAOYSA-L
XLogP20.03
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds72
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.90
LogP ≤ 520.03
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

sodium butyl decyl phosphate
CID 174997110
diicosyl phosphate
CID 21219883
zinc bis(dinonyl phosphate)
CID 87237924
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402
dipentyl phosphate;nickel(2+)
CID 22743882
ethyl hexyl phosphate
CID 22057005

Frequently Asked Questions

What is the IUPAC name of disodium bis(dioctadecyl phosphate)?
The IUPAC name of disodium bis(dioctadecyl phosphate) (CID 172826116) is disodium bis(dioctadecyl phosphate).
What is the SMILES notation for disodium bis(dioctadecyl phosphate)?
The canonical SMILES for disodium bis(dioctadecyl phosphate) is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium bis(dioctadecyl phosphate)?
The InChIKey is UWQKAMDFYWXIMU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H75O4P.2Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*3-36H2,1-2H3,(H,37,38);;/q;;2*+1/p-2.
What are the key properties of disodium bis(dioctadecyl phosphate)?
disodium bis(dioctadecyl phosphate) has a molecular weight of 1249.90 g/mol, XLogP of 20.03, 72 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(dioctadecyl phosphate) is sourced from PubChem (CID 172826116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).