16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate

C26H54NO4P — CID 58922800

IUPAC16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
SMILESCC(C)CCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
InChIInChI=1S/C26H54NO4P/c1-26(2)20-16-13-11-9-7-5-4-6-8-10-12-14-19-24-30-32(28,29)31-25-23-27(3)21-17-15-18-22-27/h26H,4-25H2,1-3H3
InChIKeyFENLBAWONLBKRU-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.24
Rot. Bonds21

About 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate

16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate (PubChem CID 58922800) has the molecular formula C26H54NO4P and a molecular weight of 475.70 g/mol. Its IUPAC name is 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate.

Molecular Properties

Compound Name16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
PubChem CID58922800
Molecular FormulaC26H54NO4P
Molecular Weight475.70 g/mol
Exact Mass475.38
IUPAC Name16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
SMILESCC(C)CCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
InChIInChI=1S/C26H54NO4P/c1-26(2)20-16-13-11-9-7-5-4-6-8-10-12-14-19-24-30-32(28,29)31-25-23-27(3)21-17-15-18-22-27/h26H,4-25H2,1-3H3
InChIKeyFENLBAWONLBKRU-UHFFFAOYSA-N
XLogP7.24
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.24
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 tetradecyl phosphate
CID 10716972
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
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
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
CID 173454909
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
CID 10347339
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate?
The IUPAC name of 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate (CID 58922800) is 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate.
What is the SMILES notation for 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate?
The canonical SMILES for 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate is CC(C)CCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1.
What is the InChIKey of 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate?
The InChIKey is FENLBAWONLBKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO4P/c1-26(2)20-16-13-11-9-7-5-4-6-8-10-12-14-19-24-30-32(28,29)31-25-23-27(3)21-17-15-18-22-27/h26H,4-25H2,1-3H3.
What are the key properties of 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate?
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate has a molecular weight of 475.70 g/mol, XLogP of 7.24, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate is sourced from PubChem (CID 58922800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).