[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

C44H88NO8P — CID 173132992

IUPAC[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC(COP(=O)([O-])O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)51-40-42(38-41(45(3,4)5)39-52-54(48,49)50)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3,(H-,48,49,50)
InChIKeyIWQNGNFWIXOTCL-UHFFFAOYSA-N
MW790.16 g/mol
LogP11.91
Rot. Bonds41

About [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (PubChem CID 173132992) has the molecular formula C44H88NO8P and a molecular weight of 790.16 g/mol. Its IUPAC name is [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.

Molecular Properties

Compound Name[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
PubChem CID173132992
Molecular FormulaC44H88NO8P
Molecular Weight790.16 g/mol
Exact Mass789.62
IUPAC Name[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC(COP(=O)([O-])O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)51-40-42(38-41(45(3,4)5)39-52-54(48,49)50)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3,(H-,48,49,50)
InChIKeyIWQNGNFWIXOTCL-UHFFFAOYSA-N
XLogP11.91
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.16
LogP ≤ 511.91
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

[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173046039
sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
CID 167994139
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589478
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 175531335
sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate
CID 171703634
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
CID 138213596

Frequently Asked Questions

What is the IUPAC name of [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The IUPAC name of [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (CID 173132992) is [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.
What is the SMILES notation for [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The canonical SMILES for [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(CC(COP(=O)([O-])O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The InChIKey is IWQNGNFWIXOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)51-40-42(38-41(45(3,4)5)39-52-54(48,49)50)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3,(H-,48,49,50).
What are the key properties of [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate has a molecular weight of 790.16 g/mol, XLogP of 11.91, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 173132992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).