[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H97N2O6P — CID 133040471

IUPAC[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)
InChIKeyBAZFWOJJUFGIIO-UHFFFAOYSA-N
MW817.27 g/mol
LogP13.12
Rot. Bonds45

About [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 133040471) has the molecular formula C47H97N2O6P and a molecular weight of 817.27 g/mol. Its IUPAC name is [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID133040471
Molecular FormulaC47H97N2O6P
Molecular Weight817.27 g/mol
Exact Mass816.71
IUPAC Name[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)
InChIKeyBAZFWOJJUFGIIO-UHFFFAOYSA-N
XLogP13.12
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.27
LogP ≤ 513.12
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-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 133040471) is [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BAZFWOJJUFGIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53).
What are the key properties of [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 817.27 g/mol, XLogP of 13.12, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 133040471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).