2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate

C21H44NO6P — CID 10694275

IUPAC2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
SMILESCCCCCCCCCCCCOCCOP(=O)([O-])OCC[N+]1(C)CCOCC1
InChIInChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-16-25-20-21-28-29(23,24)27-19-15-22(2)13-17-26-18-14-22/h3-21H2,1-2H3
InChIKeyQQYRZPMOCSCVSZ-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.90
Rot. Bonds19

About 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate

2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate (PubChem CID 10694275) has the molecular formula C21H44NO6P and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate.

Molecular Properties

Compound Name2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
PubChem CID10694275
Molecular FormulaC21H44NO6P
Molecular Weight437.56 g/mol
Exact Mass437.29
IUPAC Name2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
SMILESCCCCCCCCCCCCOCCOP(=O)([O-])OCC[N+]1(C)CCOCC1
InChIInChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-16-25-20-21-28-29(23,24)27-19-15-22(2)13-17-26-18-14-22/h3-21H2,1-2H3
InChIKeyQQYRZPMOCSCVSZ-UHFFFAOYSA-N
XLogP3.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.90
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

dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate
CID 23641597
bis[2-(2-tridecoxyethoxy)ethyl] phosphate
CID 20977113
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
bis(2-butoxyethyl) phosphate
CID 139596269
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
diicosyl phosphate
CID 21219883
4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylmorpholin-4-ium
CID 102434092
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate?
The IUPAC name of 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate (CID 10694275) is 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate.
What is the SMILES notation for 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate?
The canonical SMILES for 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate is CCCCCCCCCCCCOCCOP(=O)([O-])OCC[N+]1(C)CCOCC1.
What is the InChIKey of 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate?
The InChIKey is QQYRZPMOCSCVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-16-25-20-21-28-29(23,24)27-19-15-22(2)13-17-26-18-14-22/h3-21H2,1-2H3.
What are the key properties of 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate?
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate has a molecular weight of 437.56 g/mol, XLogP of 3.90, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate is sourced from PubChem (CID 10694275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).