2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C64H130N2O6P+ — CID 138208777

IUPAC2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-37-35-29-27-25-23-21-19-17-15-13-11-9-7-2/h55,57,62-63,67H,6-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b57-55+
InChIKeyMCLONGUSMLGNTE-VHNKGHTBSA-O
MW1054.73 g/mol
LogP20.16
Rot. Bonds61

About 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138208777) has the molecular formula C64H130N2O6P+ and a molecular weight of 1054.73 g/mol. Its IUPAC name is 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138208777
Molecular FormulaC64H130N2O6P+
Molecular Weight1054.73 g/mol
Exact Mass1053.97
IUPAC Name2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-37-35-29-27-25-23-21-19-17-15-13-11-9-7-2/h55,57,62-63,67H,6-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b57-55+
InChIKeyMCLONGUSMLGNTE-VHNKGHTBSA-O
XLogP20.16
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds61
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.73
LogP ≤ 520.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46891764
2-[hydroxy-[(E)-3-hydroxy-2-(tritriacontanoylamino)icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138144410
2-[hydroxy-[(E)-3-hydroxy-2-(tetradecanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138245471
2-[[(E)-2-(dotriacontanoylamino)-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138317179
2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138295217
2-[[(E)-2-(henicosanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138252612
2-[[(E,2R,3S)-2-(dodecanoylamino)-3-hydroxyhenicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134777081
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134741689
2-[hydroxy-[(Z,2S,3R)-3-hydroxy-2-(undecanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172991103
2-[hydroxy-[(E)-3-hydroxy-2-(icosanoylamino)heptacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138196580
2-[hydroxy-[(E)-3-hydroxy-2-(pentatriacontanoylamino)octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138256043
2-[[(E)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138280186

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138208777) is 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MCLONGUSMLGNTE-VHNKGHTBSA-O. The full InChI is InChI=1S/C64H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-37-35-29-27-25-23-21-19-17-15-13-11-9-7-2/h55,57,62-63,67H,6-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b57-55+.
What are the key properties of 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1054.73 g/mol, XLogP of 20.16, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(hentriacontanoylamino)-3-hydroxyoctacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138208777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).