[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

C67H137N2O6P — CID 164503847

IUPAC[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-44-42-40-38-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h65-66,70H,6-64H2,1-5H3,(H-,68,71,72,73)
InChIKeyZMWPVYBHSBBULT-UHFFFAOYSA-N
MW1097.81 g/mol
LogP20.93
Rot. Bonds65

About [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164503847) has the molecular formula C67H137N2O6P and a molecular weight of 1097.81 g/mol. Its IUPAC name is [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164503847
Molecular FormulaC67H137N2O6P
Molecular Weight1097.81 g/mol
Exact Mass1097.02
IUPAC Name[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-44-42-40-38-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h65-66,70H,6-64H2,1-5H3,(H-,68,71,72,73)
InChIKeyZMWPVYBHSBBULT-UHFFFAOYSA-N
XLogP20.93
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds65
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.81
LogP ≤ 520.93
H-Bond Donors ≤ 52
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-(heptacosanoylamino)-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138302789
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741326
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760823
[3-hydroxy-2-(nonadecanoylamino)nonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138290672
[(2S,3R)-3-hydroxy-2-(tridecanoylamino)pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134731760
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764088
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848

Frequently Asked Questions

What is the IUPAC name of [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164503847) is [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZMWPVYBHSBBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H137N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-44-42-40-38-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h65-66,70H,6-64H2,1-5H3,(H-,68,71,72,73).
What are the key properties of [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1097.81 g/mol, XLogP of 20.93, 65 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hentriacontanoylamino)-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164503847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).