2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium

C27H59NO4PS+ — CID 88727317

IUPAC2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO4PS/c1-27(2)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-34-26-20-23-31-33(29,30)32-24-22-28(3,4)5/h27H,6-26H2,1-5H3/p+1
InChIKeyPABWNPZOSZUHLA-UHFFFAOYSA-O
MW524.81 g/mol
LogP8.46
Rot. Bonds26

About 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 88727317) has the molecular formula C27H59NO4PS+ and a molecular weight of 524.81 g/mol. Its IUPAC name is 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID88727317
Molecular FormulaC27H59NO4PS+
Molecular Weight524.81 g/mol
Exact Mass524.39
IUPAC Name2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO4PS/c1-27(2)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-34-26-20-23-31-33(29,30)32-24-22-28(3,4)5/h27H,6-26H2,1-5H3/p+1
InChIKeyPABWNPZOSZUHLA-UHFFFAOYSA-O
XLogP8.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 58.46
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'}

Analyze 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 88727317) is 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium is CC(C)CCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PABWNPZOSZUHLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H58NO4PS/c1-27(2)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-34-26-20-23-31-33(29,30)32-24-22-28(3,4)5/h27H,6-26H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 524.81 g/mol, XLogP of 8.46, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 88727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).