2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H87NO8P+ — CID 138130216

IUPAC2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C42H86NO8P/c1-6-8-10-12-13-14-15-16-17-18-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-19-22-25-29-33-40(44)32-28-11-9-7-2/h40-41,44H,6-39H2,1-5H3/p+1
InChIKeyBTAQEGHVPQFXJS-UHFFFAOYSA-O
MW765.13 g/mol
LogP11.47
Rot. Bonds41

About 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138130216) has the molecular formula C42H87NO8P+ and a molecular weight of 765.13 g/mol. Its IUPAC name is 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138130216
Molecular FormulaC42H87NO8P+
Molecular Weight765.13 g/mol
Exact Mass764.62
IUPAC Name2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C42H86NO8P/c1-6-8-10-12-13-14-15-16-17-18-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-19-22-25-29-33-40(44)32-28-11-9-7-2/h40-41,44H,6-39H2,1-5H3/p+1
InChIKeyBTAQEGHVPQFXJS-UHFFFAOYSA-O
XLogP11.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.13
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[(2-docosanoyloxy-3-nonoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165246489
2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165203064
2-[(2-docosanoyloxy-3-henicosoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165213022

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138130216) is 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BTAQEGHVPQFXJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H86NO8P/c1-6-8-10-12-13-14-15-16-17-18-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-19-22-25-29-33-40(44)32-28-11-9-7-2/h40-41,44H,6-39H2,1-5H3/p+1.
What are the key properties of 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 765.13 g/mol, XLogP of 11.47, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138130216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).