[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H139N2O6P — CID 138176677

IUPAC[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h66-67,71H,6-65H2,1-5H3,(H-,69,72,73,74)
InChIKeyIGZNHLNAQSETTR-UHFFFAOYSA-N
MW1111.84 g/mol
LogP21.32
Rot. Bonds66

About [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138176677) has the molecular formula C68H139N2O6P and a molecular weight of 1111.84 g/mol. Its IUPAC name is [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138176677
Molecular FormulaC68H139N2O6P
Molecular Weight1111.84 g/mol
Exact Mass1111.04
IUPAC Name[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h66-67,71H,6-65H2,1-5H3,(H-,69,72,73,74)
InChIKeyIGZNHLNAQSETTR-UHFFFAOYSA-N
XLogP21.32
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.84
LogP ≤ 521.32
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
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764088
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848
[3-hydroxy-2-(tricosanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040677

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138176677) is [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IGZNHLNAQSETTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h66-67,71H,6-65H2,1-5H3,(H-,69,72,73,74).
What are the key properties of [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1111.84 g/mol, XLogP of 21.32, 66 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138176677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).