diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate

C34H76N3O6P — CID 139034384

IUPACdiazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])[O-])C(O)CCCCCCCCCCCCCCC.[NH4+].[NH4+]
InChIInChI=1S/C34H70NO6P.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40);2*1H3
InChIKeyNSDBVKCXYFTORB-UHFFFAOYSA-N
MW653.97 g/mol
LogP9.39
Rot. Bonds33

About diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate

diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate (PubChem CID 139034384) has the molecular formula C34H76N3O6P and a molecular weight of 653.97 g/mol. Its IUPAC name is diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate.

Molecular Properties

Compound Namediazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate
PubChem CID139034384
Molecular FormulaC34H76N3O6P
Molecular Weight653.97 g/mol
Exact Mass653.55
IUPAC Namediazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])[O-])C(O)CCCCCCCCCCCCCCC.[NH4+].[NH4+]
InChIInChI=1S/C34H70NO6P.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40);2*1H3
InChIKeyNSDBVKCXYFTORB-UHFFFAOYSA-N
XLogP9.39
TPSA194.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.97
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
[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

Frequently Asked Questions

What is the IUPAC name of diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate?
The IUPAC name of diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate (CID 139034384) is diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate.
What is the SMILES notation for diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate?
The canonical SMILES for diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate is CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])[O-])C(O)CCCCCCCCCCCCCCC.[NH4+].[NH4+].
What is the InChIKey of diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate?
The InChIKey is NSDBVKCXYFTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70NO6P.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40);2*1H3.
What are the key properties of diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate?
diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate has a molecular weight of 653.97 g/mol, XLogP of 9.39, 33 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate is sourced from PubChem (CID 139034384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).