2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate

C16H33NO5P+ — CID 11035471

IUPAC2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESC[N+]1(CCOP(=O)(O)OCCOC2CCCCC2)CCCCC1
InChIInChI=1S/C16H32NO5P/c1-17(10-6-3-7-11-17)12-13-21-23(18,19)22-15-14-20-16-8-4-2-5-9-16/h16H,2-15H2,1H3/p+1
InChIKeyWZEJBZYAVWRNJI-UHFFFAOYSA-O
MW350.42 g/mol
LogP3.10
Rot. Bonds9

About 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate

2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (PubChem CID 11035471) has the molecular formula C16H33NO5P+ and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
PubChem CID11035471
Molecular FormulaC16H33NO5P+
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESC[N+]1(CCOP(=O)(O)OCCOC2CCCCC2)CCCCC1
InChIInChI=1S/C16H32NO5P/c1-17(10-6-3-7-11-17)12-13-21-23(18,19)22-15-14-20-16-8-4-2-5-9-16/h16H,2-15H2,1H3/p+1
InChIKeyWZEJBZYAVWRNJI-UHFFFAOYSA-O
XLogP3.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 nonadecyl hydrogen phosphate
CID 45273067
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
CID 10347339
11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 10458987
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800
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-methoxyethoxycyclohexane
CID 20550469
ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
CID 134215317
1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
cyclohexyl nonyl hydrogen phosphate
CID 163645473
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The IUPAC name of 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (CID 11035471) is 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is C[N+]1(CCOP(=O)(O)OCCOC2CCCCC2)CCCCC1.
What is the InChIKey of 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The InChIKey is WZEJBZYAVWRNJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32NO5P/c1-17(10-6-3-7-11-17)12-13-21-23(18,19)22-15-14-20-16-8-4-2-5-9-16/h16H,2-15H2,1H3/p+1.
What are the key properties of 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate has a molecular weight of 350.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 11035471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).