2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C37H75NO8P+ — CID 71539061

IUPAC2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-35(39)43-33-37(3,34-45-47(41,42)44-32-31-38(4,5)6)46-36(40)30-28-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+1
InChIKeyWOLUPZYWVKCCGS-UHFFFAOYSA-O
MW692.98 g/mol
LogP10.07
Rot. Bonds34

About 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 71539061) has the molecular formula C37H75NO8P+ and a molecular weight of 692.98 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID71539061
Molecular FormulaC37H75NO8P+
Molecular Weight692.98 g/mol
Exact Mass692.52
IUPAC Name2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-35(39)43-33-37(3,34-45-47(41,42)44-32-31-38(4,5)6)46-36(40)30-28-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+1
InChIKeyWOLUPZYWVKCCGS-UHFFFAOYSA-O
XLogP10.07
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.98
LogP ≤ 510.07
H-Bond Donors ≤ 51
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-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46780954
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101196758
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989
2-[hydroxy-(2-tricosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384001
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313728

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 71539061) is 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC(=O)OCC(C)(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WOLUPZYWVKCCGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H74NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-35(39)43-33-37(3,34-45-47(41,42)44-32-31-38(4,5)6)46-36(40)30-28-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+1.
What are the key properties of 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 692.98 g/mol, XLogP of 10.07, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).