dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium

C27H61O4P2+ — CID 129073670

IUPACdimethyl hydrogen phosphate;methyl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COP(=O)(O)OC
InChIInChI=1S/C25H54P.C2H7O4P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5-7(3,4)6-2/h5-25H2,1-4H3;1-2H3,(H,3,4)/q+1;
InChIKeyQZBOOKBVTPZUTO-UHFFFAOYSA-N
MW511.73 g/mol
LogP10.09
Rot. Bonds23

About dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium

dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium (PubChem CID 129073670) has the molecular formula C27H61O4P2+ and a molecular weight of 511.73 g/mol. Its IUPAC name is dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium.

Molecular Properties

Compound Namedimethyl hydrogen phosphate;methyl(trioctyl)phosphanium
PubChem CID129073670
Molecular FormulaC27H61O4P2+
Molecular Weight511.73 g/mol
Exact Mass511.40
IUPAC Namedimethyl hydrogen phosphate;methyl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COP(=O)(O)OC
InChIInChI=1S/C25H54P.C2H7O4P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5-7(3,4)6-2/h5-25H2,1-4H3;1-2H3,(H,3,4)/q+1;
InChIKeyQZBOOKBVTPZUTO-UHFFFAOYSA-N
XLogP10.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
triheptyl(methyl)phosphanium
CID 87447401
trihexadecyl(methyl)phosphanium
CID 22750516
methoxy(trifluoromethyl)phosphinic acid;tributyl(methyl)phosphanium
CID 158242345
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
CID 90317907
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
methyl(trioctyl)phosphanium;phosphane;hydrobromide
CID 174695100
acetic acid;methyl(trioctyl)phosphanium;phosphane
CID 174424389
azane;methyl octyl hydrogen phosphate
CID 175087561
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249

Frequently Asked Questions

What is the IUPAC name of dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium?
The IUPAC name of dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium (CID 129073670) is dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium.
What is the SMILES notation for dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium?
The canonical SMILES for dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium is CCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.COP(=O)(O)OC.
What is the InChIKey of dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium?
The InChIKey is QZBOOKBVTPZUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54P.C2H7O4P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5-7(3,4)6-2/h5-25H2,1-4H3;1-2H3,(H,3,4)/q+1;.
What are the key properties of dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium?
dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium has a molecular weight of 511.73 g/mol, XLogP of 10.09, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium is sourced from PubChem (CID 129073670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).