bis(hexadecyl(trimethyl)azanium);sulfate

C38H84N2O4S — CID 11061352

IUPACbis(hexadecyl(trimethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C19H42N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h2*5-19H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOHYHWAITIOIHFP-UHFFFAOYSA-L
MW665.17 g/mol
LogP11.01
Rot. Bonds30

About bis(hexadecyl(trimethyl)azanium);sulfate

bis(hexadecyl(trimethyl)azanium);sulfate (PubChem CID 11061352) has the molecular formula C38H84N2O4S and a molecular weight of 665.17 g/mol. Its IUPAC name is bis(hexadecyl(trimethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(hexadecyl(trimethyl)azanium);sulfate
PubChem CID11061352
Molecular FormulaC38H84N2O4S
Molecular Weight665.17 g/mol
Exact Mass664.62
IUPAC Namebis(hexadecyl(trimethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C19H42N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h2*5-19H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOHYHWAITIOIHFP-UHFFFAOYSA-L
XLogP11.01
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 511.01
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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Frequently Asked Questions

What is the IUPAC name of bis(hexadecyl(trimethyl)azanium);sulfate?
The IUPAC name of bis(hexadecyl(trimethyl)azanium);sulfate (CID 11061352) is bis(hexadecyl(trimethyl)azanium);sulfate.
What is the SMILES notation for bis(hexadecyl(trimethyl)azanium);sulfate?
The canonical SMILES for bis(hexadecyl(trimethyl)azanium);sulfate is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(hexadecyl(trimethyl)azanium);sulfate?
The InChIKey is OHYHWAITIOIHFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H42N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h2*5-19H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(hexadecyl(trimethyl)azanium);sulfate?
bis(hexadecyl(trimethyl)azanium);sulfate has a molecular weight of 665.17 g/mol, XLogP of 11.01, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecyl(trimethyl)azanium);sulfate is sourced from PubChem (CID 11061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).