bis(triethyl(hexadecyl)azanium);sulfate

C44H96N2O4S — CID 139922163

IUPACbis(triethyl(hexadecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H48N.H2O4S/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-5(2,3)4/h2*5-22H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXCNSCQFFWXURRT-UHFFFAOYSA-L
MW749.33 g/mol
LogP13.35
Rot. Bonds36

About bis(triethyl(hexadecyl)azanium);sulfate

bis(triethyl(hexadecyl)azanium);sulfate (PubChem CID 139922163) has the molecular formula C44H96N2O4S and a molecular weight of 749.33 g/mol. Its IUPAC name is bis(triethyl(hexadecyl)azanium);sulfate.

Molecular Properties

Compound Namebis(triethyl(hexadecyl)azanium);sulfate
PubChem CID139922163
Molecular FormulaC44H96N2O4S
Molecular Weight749.33 g/mol
Exact Mass748.71
IUPAC Namebis(triethyl(hexadecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H48N.H2O4S/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-5(2,3)4/h2*5-22H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXCNSCQFFWXURRT-UHFFFAOYSA-L
XLogP13.35
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.33
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
triethyl(tetradecyl)azanium
CID 28911
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetracosyl)azanium bromide
CID 153322859
triethyl(tetradecyl)azanium iodide
CID 87777336
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium bromide
CID 71358281
docosyl(triethyl)azanium chloride
CID 42638705
triethyl(octyl)azanium hydroxide
CID 23496315

Frequently Asked Questions

What is the IUPAC name of bis(triethyl(hexadecyl)azanium);sulfate?
The IUPAC name of bis(triethyl(hexadecyl)azanium);sulfate (CID 139922163) is bis(triethyl(hexadecyl)azanium);sulfate.
What is the SMILES notation for bis(triethyl(hexadecyl)azanium);sulfate?
The canonical SMILES for bis(triethyl(hexadecyl)azanium);sulfate is CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(triethyl(hexadecyl)azanium);sulfate?
The InChIKey is XCNSCQFFWXURRT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H48N.H2O4S/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;1-5(2,3)4/h2*5-22H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(triethyl(hexadecyl)azanium);sulfate?
bis(triethyl(hexadecyl)azanium);sulfate has a molecular weight of 749.33 g/mol, XLogP of 13.35, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethyl(hexadecyl)azanium);sulfate is sourced from PubChem (CID 139922163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).