octadecyl 2-trimethylphosphaniumylethyl phosphate

C23H50O4P2 — CID 10434026

IUPACoctadecyl 2-trimethylphosphaniumylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[P+](C)(C)C
InChIInChI=1S/C23H50O4P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(24,25)27-22-23-28(2,3)4/h5-23H2,1-4H3
InChIKeyLKRUUBNORFYVBG-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.66
Rot. Bonds22

About octadecyl 2-trimethylphosphaniumylethyl phosphate

octadecyl 2-trimethylphosphaniumylethyl phosphate (PubChem CID 10434026) has the molecular formula C23H50O4P2 and a molecular weight of 452.60 g/mol. Its IUPAC name is octadecyl 2-trimethylphosphaniumylethyl phosphate.

Molecular Properties

Compound Nameoctadecyl 2-trimethylphosphaniumylethyl phosphate
PubChem CID10434026
Molecular FormulaC23H50O4P2
Molecular Weight452.60 g/mol
Exact Mass452.32
IUPAC Nameoctadecyl 2-trimethylphosphaniumylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[P+](C)(C)C
InChIInChI=1S/C23H50O4P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(24,25)27-22-23-28(2,3)4/h5-23H2,1-4H3
InChIKeyLKRUUBNORFYVBG-UHFFFAOYSA-N
XLogP7.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dicetyl Phosphate
CID 75143
Hexadecyl phosphate
CID 19059
Dioctyl phosphonate
CID 6328721
Didodecyl phosphate
CID 23467
Trioctyl phosphate
CID 15733
Monostearyl phosphate
CID 76290
Dimyristyl Phosphate
CID 81145
Phosphoric acid, decyl octyl ester
CID 109690
Potassium Cetyl Phosphate
CID 23672321
Tristearyl Phosphate
CID 74962
1-octadecanol, phosphate, potassium salt
CID 20511704
Distearyl phosphate
CID 76433

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-trimethylphosphaniumylethyl phosphate?
The IUPAC name of octadecyl 2-trimethylphosphaniumylethyl phosphate (CID 10434026) is octadecyl 2-trimethylphosphaniumylethyl phosphate.
What is the SMILES notation for octadecyl 2-trimethylphosphaniumylethyl phosphate?
The canonical SMILES for octadecyl 2-trimethylphosphaniumylethyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[P+](C)(C)C.
What is the InChIKey of octadecyl 2-trimethylphosphaniumylethyl phosphate?
The InChIKey is LKRUUBNORFYVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O4P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(24,25)27-22-23-28(2,3)4/h5-23H2,1-4H3.
What are the key properties of octadecyl 2-trimethylphosphaniumylethyl phosphate?
octadecyl 2-trimethylphosphaniumylethyl phosphate has a molecular weight of 452.60 g/mol, XLogP of 7.66, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-trimethylphosphaniumylethyl phosphate is sourced from PubChem (CID 10434026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).