[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H95N2O6P — CID 134760823

IUPAC[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1
InChIKeyQHLZVRSZYHKGEB-YWPUXERESA-N
MW803.25 g/mol
LogP12.73
Rot. Bonds44

About [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134760823) has the molecular formula C46H95N2O6P and a molecular weight of 803.25 g/mol. Its IUPAC name is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134760823
Molecular FormulaC46H95N2O6P
Molecular Weight803.25 g/mol
Exact Mass802.69
IUPAC Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1
InChIKeyQHLZVRSZYHKGEB-YWPUXERESA-N
XLogP12.73
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.25
LogP ≤ 512.73
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
[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 [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134760823) is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QHLZVRSZYHKGEB-YWPUXERESA-N. The full InChI is InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1.
What are the key properties of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 803.25 g/mol, XLogP of 12.73, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134760823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).