2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate

C22H46NO4P — CID 10716972

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
InChIInChI=1S/C22H46NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-17-21-26-28(24,25)27-22-20-23(2)18-15-14-16-19-23/h3-22H2,1-2H3
InChIKeyAQPKPXKPCLVPGW-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.82
Rot. Bonds18

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate

2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate (PubChem CID 10716972) has the molecular formula C22H46NO4P and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
PubChem CID10716972
Molecular FormulaC22H46NO4P
Molecular Weight419.59 g/mol
Exact Mass419.32
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
InChIInChI=1S/C22H46NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-17-21-26-28(24,25)27-22-20-23(2)18-15-14-16-19-23/h3-22H2,1-2H3
InChIKeyAQPKPXKPCLVPGW-UHFFFAOYSA-N
XLogP5.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.82
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
diicosyl phosphate
CID 21219883
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275
potassium dodecyl octyl phosphate
CID 175269895
azanium didecyl phosphate
CID 157179907
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate (CID 10716972) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate is CCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate?
The InChIKey is AQPKPXKPCLVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-17-21-26-28(24,25)27-22-20-23(2)18-15-14-16-19-23/h3-22H2,1-2H3.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate has a molecular weight of 419.59 g/mol, XLogP of 5.82, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate is sourced from PubChem (CID 10716972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).