2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C27H57NO7P+ — CID 10347150

IUPAC2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)COCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)23-33-24-27(32-5)25-35-36(30,31)34-22-21-28(2,3)4/h27H,6-25H2,1-5H3/p+1
InChIKeySJXVJSLBUVHEFI-UHFFFAOYSA-O
MW538.73 g/mol
LogP6.30
Rot. Bonds27

About 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10347150) has the molecular formula C27H57NO7P+ and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID10347150
Molecular FormulaC27H57NO7P+
Molecular Weight538.73 g/mol
Exact Mass538.39
IUPAC Name2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)COCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)23-33-24-27(32-5)25-35-36(30,31)34-22-21-28(2,3)4/h27H,6-25H2,1-5H3/p+1
InChIKeySJXVJSLBUVHEFI-UHFFFAOYSA-O
XLogP6.30
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 161181353
2-[hydroxy-(3-pentadecoxy-2-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165337551
2-[(2-heptacosanoyloxy-3-nonadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165254144
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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10347150) is 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(=O)COCC(COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SJXVJSLBUVHEFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)23-33-24-27(32-5)25-35-36(30,31)34-22-21-28(2,3)4/h27H,6-25H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 538.73 g/mol, XLogP of 6.30, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10347150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).