hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate

C26H54NO4P — CID 44612949

IUPAChexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCCCC1
InChIInChI=1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-32(28,29)31-26-24-27(2)22-19-16-15-17-20-23-27/h3-26H2,1-2H3
InChIKeyHEEHGFBDVCHFPH-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.38
Rot. Bonds20

About hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate

hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate (PubChem CID 44612949) has the molecular formula C26H54NO4P and a molecular weight of 475.70 g/mol. Its IUPAC name is hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate.

Molecular Properties

Compound Namehexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
PubChem CID44612949
Molecular FormulaC26H54NO4P
Molecular Weight475.70 g/mol
Exact Mass475.38
IUPAC Namehexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCCCC1
InChIInChI=1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-32(28,29)31-26-24-27(2)22-19-16-15-17-20-23-27/h3-26H2,1-2H3
InChIKeyHEEHGFBDVCHFPH-UHFFFAOYSA-N
XLogP7.38
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.38
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

2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
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
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate?
The IUPAC name of hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate (CID 44612949) is hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate.
What is the SMILES notation for hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate?
The canonical SMILES for hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCCCC1.
What is the InChIKey of hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate?
The InChIKey is HEEHGFBDVCHFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-32(28,29)31-26-24-27(2)22-19-16-15-17-20-23-27/h3-26H2,1-2H3.
What are the key properties of hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate?
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate has a molecular weight of 475.70 g/mol, XLogP of 7.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate is sourced from PubChem (CID 44612949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).