2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate

C31H58NO5P — CID 142741389

IUPAC2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(CCOP(=O)([O-])OCC[N+](C)(C)C)c1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-31-23-21-22-30(29-31)24-27-36-38(33,34)37-28-25-32(2,3)4/h21-23,29H,5-20,24-28H2,1-4H3
InChIKeyGOWSPLLUCQJFDG-UHFFFAOYSA-N
MW555.78 g/mol
LogP8.08
Rot. Bonds26

About 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 142741389) has the molecular formula C31H58NO5P and a molecular weight of 555.78 g/mol. Its IUPAC name is 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID142741389
Molecular FormulaC31H58NO5P
Molecular Weight555.78 g/mol
Exact Mass555.41
IUPAC Name2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(CCOP(=O)([O-])OCC[N+](C)(C)C)c1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-31-23-21-22-30(29-31)24-27-36-38(33,34)37-28-25-32(2,3)4/h21-23,29H,5-20,24-28H2,1-4H3
InChIKeyGOWSPLLUCQJFDG-UHFFFAOYSA-N
XLogP8.08
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 58.08
H-Bond Donors ≤ 50
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

2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3038403
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-(3-octoxyphenyl)ethanol
CID 141227544
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785

Frequently Asked Questions

What is the IUPAC name of 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 142741389) is 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOc1cccc(CCOP(=O)([O-])OCC[N+](C)(C)C)c1.
What is the InChIKey of 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GOWSPLLUCQJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-31-23-21-22-30(29-31)24-27-36-38(33,34)37-28-25-32(2,3)4/h21-23,29H,5-20,24-28H2,1-4H3.
What are the key properties of 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 555.78 g/mol, XLogP of 8.08, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 142741389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).