hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate

C17H35NO5P+ — CID 57191320

IUPAChexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
SMILESCCCCCCOC(=O)CCCOP(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C17H35NO5P/c1-3-4-5-8-14-21-17(19)10-9-15-22-24(20)23-16-13-18(2)11-6-7-12-18/h20H,3-16H2,1-2H3/q+1
InChIKeyWFKFDFZJIXNRIC-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.38
Rot. Bonds14

About hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate

hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate (PubChem CID 57191320) has the molecular formula C17H35NO5P+ and a molecular weight of 364.44 g/mol. Its IUPAC name is hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate.

Molecular Properties

Compound Namehexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
PubChem CID57191320
Molecular FormulaC17H35NO5P+
Molecular Weight364.44 g/mol
Exact Mass364.22
IUPAC Namehexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
SMILESCCCCCCOC(=O)CCCOP(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C17H35NO5P/c1-3-4-5-8-14-21-17(19)10-9-15-22-24(20)23-16-13-18(2)11-6-7-12-18/h20H,3-16H2,1-2H3/q+1
InChIKeyWFKFDFZJIXNRIC-UHFFFAOYSA-N
XLogP3.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.38
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

5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608
sodium;hydride;octadecyl hexadecanoate
CID 174467496
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate?
The IUPAC name of hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate (CID 57191320) is hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate.
What is the SMILES notation for hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate?
The canonical SMILES for hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate is CCCCCCOC(=O)CCCOP(O)OCC[N+]1(C)CCCC1.
What is the InChIKey of hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate?
The InChIKey is WFKFDFZJIXNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO5P/c1-3-4-5-8-14-21-17(19)10-9-15-22-24(20)23-16-13-18(2)11-6-7-12-18/h20H,3-16H2,1-2H3/q+1.
What are the key properties of hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate?
hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate has a molecular weight of 364.44 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate is sourced from PubChem (CID 57191320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).