2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate

C26H54NO5P — CID 45268809

IUPAC2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCC(O)CC1
InChIInChI=1S/C26H54NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-31-33(29,30)32-25-23-27(2)21-19-26(28)20-22-27/h26,28H,3-25H2,1-2H3
InChIKeyNXKXAGCRNSXGNP-UHFFFAOYSA-N
MW491.69 g/mol
LogP6.35
Rot. Bonds22

About 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate

2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate (PubChem CID 45268809) has the molecular formula C26H54NO5P and a molecular weight of 491.69 g/mol. Its IUPAC name is 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate.

Molecular Properties

Compound Name2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
PubChem CID45268809
Molecular FormulaC26H54NO5P
Molecular Weight491.69 g/mol
Exact Mass491.37
IUPAC Name2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCC(O)CC1
InChIInChI=1S/C26H54NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-31-33(29,30)32-25-23-27(2)21-19-26(28)20-22-27/h26,28H,3-25H2,1-2H3
InChIKeyNXKXAGCRNSXGNP-UHFFFAOYSA-N
XLogP6.35
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tetradecyl phosphate
CID 10716972
dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
potassium dodecyl octyl phosphate
CID 175269895
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275
diicosyl phosphate
CID 21219883
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate?
The IUPAC name of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate (CID 45268809) is 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate.
What is the SMILES notation for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate?
The canonical SMILES for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate?
The InChIKey is NXKXAGCRNSXGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-31-33(29,30)32-25-23-27(2)21-19-26(28)20-22-27/h26,28H,3-25H2,1-2H3.
What are the key properties of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate?
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate has a molecular weight of 491.69 g/mol, XLogP of 6.35, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate is sourced from PubChem (CID 45268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).