2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium

C31H59NO5P+ — CID 142741390

IUPAC2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
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/p+1
InChIKeyGOWSPLLUCQJFDG-UHFFFAOYSA-O
MW556.79 g/mol
LogP8.71
Rot. Bonds26

About 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 142741390) has the molecular formula C31H59NO5P+ and a molecular weight of 556.79 g/mol. Its IUPAC name is 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID142741390
Molecular FormulaC31H59NO5P+
Molecular Weight556.79 g/mol
Exact Mass556.41
IUPAC Name2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
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/p+1
InChIKeyGOWSPLLUCQJFDG-UHFFFAOYSA-O
XLogP8.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.71
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-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
2-(3-octoxyphenyl)ethanol
CID 141227544
2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164889616
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
4-(3-pentadecylphenoxy)butanamide
CID 22354511
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 3081203
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 142741390) is 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOc1cccc(CCOP(=O)(O)OCC[N+](C)(C)C)c1.
What is the InChIKey of 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GOWSPLLUCQJFDG-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 556.79 g/mol, XLogP of 8.71, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 142741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).