2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate

C41H86NO7P — CID 10676460

IUPAC2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)CCO)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H86NO7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-39-41(40-49-50(44,45)48-38-34-42(3,4)33-35-43)47-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3
InChIKeyQMIPYTRQOZGNKD-UHFFFAOYSA-N
MW736.11 g/mol
LogP10.92
Rot. Bonds42

About 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate

2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate (PubChem CID 10676460) has the molecular formula C41H86NO7P and a molecular weight of 736.11 g/mol. Its IUPAC name is 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Name2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
PubChem CID10676460
Molecular FormulaC41H86NO7P
Molecular Weight736.11 g/mol
Exact Mass735.61
IUPAC Name2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)CCO)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H86NO7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-39-41(40-49-50(44,45)48-38-34-42(3,4)33-35-43)47-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3
InChIKeyQMIPYTRQOZGNKD-UHFFFAOYSA-N
XLogP10.92
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.11
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
CID 172880596
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate?
The IUPAC name of 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate (CID 10676460) is 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate?
The canonical SMILES for 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)CCO)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate?
The InChIKey is QMIPYTRQOZGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86NO7P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-39-41(40-49-50(44,45)48-38-34-42(3,4)33-35-43)47-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3.
What are the key properties of 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate?
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate has a molecular weight of 736.11 g/mol, XLogP of 10.92, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 10676460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).