[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H73N2O6P — CID 134773481

IUPAC[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C35H73N2O6P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(39)36-33(32-43-44(40,41)42-31-30-37(3,4)5)34(38)28-26-24-22-20-15-13-11-9-7-2/h33-34,38H,6-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
InChIKeyVLRUBNSQFHFVRK-SZAHLOSFSA-N
MW648.95 g/mol
LogP8.44
Rot. Bonds33

About [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134773481) has the molecular formula C35H73N2O6P and a molecular weight of 648.95 g/mol. Its IUPAC name is [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134773481
Molecular FormulaC35H73N2O6P
Molecular Weight648.95 g/mol
Exact Mass648.52
IUPAC Name[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C35H73N2O6P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(39)36-33(32-43-44(40,41)42-31-30-37(3,4)5)34(38)28-26-24-22-20-15-13-11-9-7-2/h33-34,38H,6-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
InChIKeyVLRUBNSQFHFVRK-SZAHLOSFSA-N
XLogP8.44
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 58.44
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 [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134773481) is [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VLRUBNSQFHFVRK-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H73N2O6P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(39)36-33(32-43-44(40,41)42-31-30-37(3,4)5)34(38)28-26-24-22-20-15-13-11-9-7-2/h33-34,38H,6-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1.
What are the key properties of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 648.95 g/mol, XLogP of 8.44, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134773481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).