[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H69N2O6P — CID 133039935

IUPAC[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC
InChIInChI=1S/C33H69N2O6P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-32(36)31(30-41-42(38,39)40-29-28-35(3,4)5)34-33(37)27-25-23-20-13-11-9-7-2/h31-32,36H,6-30H2,1-5H3,(H-,34,37,38,39)
InChIKeyBYHVTPYTTBTRGQ-UHFFFAOYSA-N
MW620.90 g/mol
LogP7.66
Rot. Bonds31

About [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 133039935) has the molecular formula C33H69N2O6P and a molecular weight of 620.90 g/mol. Its IUPAC name is [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID133039935
Molecular FormulaC33H69N2O6P
Molecular Weight620.90 g/mol
Exact Mass620.49
IUPAC Name[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC
InChIInChI=1S/C33H69N2O6P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-32(36)31(30-41-42(38,39)40-29-28-35(3,4)5)34-33(37)27-25-23-20-13-11-9-7-2/h31-32,36H,6-30H2,1-5H3,(H-,34,37,38,39)
InChIKeyBYHVTPYTTBTRGQ-UHFFFAOYSA-N
XLogP7.66
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 57.66
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
[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
[3-hydroxy-2-(tricosanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040677

Frequently Asked Questions

What is the IUPAC name of [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 133039935) is [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC.
What is the InChIKey of [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BYHVTPYTTBTRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N2O6P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-32(36)31(30-41-42(38,39)40-29-28-35(3,4)5)34-33(37)27-25-23-20-13-11-9-7-2/h31-32,36H,6-30H2,1-5H3,(H-,34,37,38,39).
What are the key properties of [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 620.90 g/mol, XLogP of 7.66, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 133039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).