2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C73H148N2O6P+ — CID 138295217

IUPAC2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-73(77)74-71(70-81-82(78,79)80-69-68-75(3,4)5)72(76)66-64-62-60-58-56-54-52-50-48-46-27-25-23-21-19-17-15-13-11-9-7-2/h64,66,71-72,76H,6-63,65,67-70H2,1-5H3,(H-,74,77,78,79)/p+1/b66-64+
InChIKeyXEKIMGKGSCZDNJ-GTKSWTHISA-O
MW1180.97 g/mol
LogP23.67
Rot. Bonds70

About 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138295217) has the molecular formula C73H148N2O6P+ and a molecular weight of 1180.97 g/mol. Its IUPAC name is 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138295217
Molecular FormulaC73H148N2O6P+
Molecular Weight1180.97 g/mol
Exact Mass1180.11
IUPAC Name2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-73(77)74-71(70-81-82(78,79)80-69-68-75(3,4)5)72(76)66-64-62-60-58-56-54-52-50-48-46-27-25-23-21-19-17-15-13-11-9-7-2/h64,66,71-72,76H,6-63,65,67-70H2,1-5H3,(H-,74,77,78,79)/p+1/b66-64+
InChIKeyXEKIMGKGSCZDNJ-GTKSWTHISA-O
XLogP23.67
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds70
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.97
LogP ≤ 523.67
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'}

Analyze 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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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-(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
2-[hydroxy-[(E)-3-hydroxy-2-(octatriacontanoylamino)tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138129693

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138295217) is 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XEKIMGKGSCZDNJ-GTKSWTHISA-O. The full InChI is InChI=1S/C73H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-73(77)74-71(70-81-82(78,79)80-69-68-75(3,4)5)72(76)66-64-62-60-58-56-54-52-50-48-46-27-25-23-21-19-17-15-13-11-9-7-2/h64,66,71-72,76H,6-63,65,67-70H2,1-5H3,(H-,74,77,78,79)/p+1/b66-64+.
What are the key properties of 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1180.97 g/mol, XLogP of 23.67, 70 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(dotetracontanoylamino)-3-hydroxyhexacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138295217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).