2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

C20H44NO6P — CID 16666988

IUPAC2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC
InChIInChI=1S/C20H44NO6P/c1-6-8-10-12-15-24-18-20(25-16-13-11-9-7-2)19-27-28(22,23)26-17-14-21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyIQYIEYGHUQSRSF-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.76
Rot. Bonds20

About 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 16666988) has the molecular formula C20H44NO6P and a molecular weight of 425.55 g/mol. Its IUPAC name is 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID16666988
Molecular FormulaC20H44NO6P
Molecular Weight425.55 g/mol
Exact Mass425.29
IUPAC Name2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC
InChIInChI=1S/C20H44NO6P/c1-6-8-10-12-15-24-18-20(25-16-13-11-9-7-2)19-27-28(22,23)26-17-14-21(3,4)5/h20H,6-19H2,1-5H3
InChIKeyIQYIEYGHUQSRSF-UHFFFAOYSA-N
XLogP3.76
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (CID 16666988) is 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC.
What is the InChIKey of 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IQYIEYGHUQSRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44NO6P/c1-6-8-10-12-15-24-18-20(25-16-13-11-9-7-2)19-27-28(22,23)26-17-14-21(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 425.55 g/mol, XLogP of 3.76, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 16666988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).