tris(hexadecyl(dimethyl)azanium);phosphate

C54H120N3O4P — CID 22924862

IUPACtris(hexadecyl(dimethyl)azanium);phosphate
SMILESCCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C18H39N.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5(2,3)4/h3*4-18H2,1-3H3;(H3,1,2,3,4)
InChIKeyOSLDNAGAAHLJPR-UHFFFAOYSA-N
MW906.54 g/mol
LogP11.01
Rot. Bonds45

About tris(hexadecyl(dimethyl)azanium);phosphate

tris(hexadecyl(dimethyl)azanium);phosphate (PubChem CID 22924862) has the molecular formula C54H120N3O4P and a molecular weight of 906.54 g/mol. Its IUPAC name is tris(hexadecyl(dimethyl)azanium);phosphate.

Molecular Properties

Compound Nametris(hexadecyl(dimethyl)azanium);phosphate
PubChem CID22924862
Molecular FormulaC54H120N3O4P
Molecular Weight906.54 g/mol
Exact Mass905.90
IUPAC Nametris(hexadecyl(dimethyl)azanium);phosphate
SMILESCCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C18H39N.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5(2,3)4/h3*4-18H2,1-3H3;(H3,1,2,3,4)
InChIKeyOSLDNAGAAHLJPR-UHFFFAOYSA-N
XLogP11.01
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.54
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

dimethyl(tridecyl)azanium bromide
CID 87747637
dodecyl(dimethyl)azanium fluoride
CID 160570915
dimethyl(octacosyl)azanium bromide
CID 140977947
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
butanoate;dimethyl(octadecyl)azanium
CID 139671135
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
decyl(dimethyl)azanium;hexanoate
CID 87523798
decyl(dimethyl)azanium;tridecyl sulfate
CID 18691737
copper;dodecane;phosphate
CID 175065240
trizinc;tris(dodecane);phosphate
CID 159186439
dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923
6-(dimethylazaniumyl)hexyl-dimethylazanium dibromide
CID 87519961

Frequently Asked Questions

What is the IUPAC name of tris(hexadecyl(dimethyl)azanium);phosphate?
The IUPAC name of tris(hexadecyl(dimethyl)azanium);phosphate (CID 22924862) is tris(hexadecyl(dimethyl)azanium);phosphate.
What is the SMILES notation for tris(hexadecyl(dimethyl)azanium);phosphate?
The canonical SMILES for tris(hexadecyl(dimethyl)azanium);phosphate is CCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.CCCCCCCCCCCCCCCC[NH+](C)C.O=P([O-])([O-])[O-].
What is the InChIKey of tris(hexadecyl(dimethyl)azanium);phosphate?
The InChIKey is OSLDNAGAAHLJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H39N.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3;1-5(2,3)4/h3*4-18H2,1-3H3;(H3,1,2,3,4).
What are the key properties of tris(hexadecyl(dimethyl)azanium);phosphate?
tris(hexadecyl(dimethyl)azanium);phosphate has a molecular weight of 906.54 g/mol, XLogP of 11.01, 45 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hexadecyl(dimethyl)azanium);phosphate is sourced from PubChem (CID 22924862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).