bis(trioctylazanium);sulfate

C48H104N2O4S — CID 87386005

IUPACbis(trioctylazanium);sulfate
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C24H51N.H2O4S/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h2*4-24H2,1-3H3;(H2,1,2,3,4)
InChIKeyYKHZPTXQPYCXRP-UHFFFAOYSA-N
MW805.44 g/mol
LogP12.57
Rot. Bonds42

About bis(trioctylazanium);sulfate

bis(trioctylazanium);sulfate (PubChem CID 87386005) has the molecular formula C48H104N2O4S and a molecular weight of 805.44 g/mol. Its IUPAC name is bis(trioctylazanium);sulfate.

Molecular Properties

Compound Namebis(trioctylazanium);sulfate
PubChem CID87386005
Molecular FormulaC48H104N2O4S
Molecular Weight805.44 g/mol
Exact Mass804.77
IUPAC Namebis(trioctylazanium);sulfate
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C24H51N.H2O4S/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h2*4-24H2,1-3H3;(H2,1,2,3,4)
InChIKeyYKHZPTXQPYCXRP-UHFFFAOYSA-N
XLogP12.57
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.44
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(trioctylazanium);sulfate?
The IUPAC name of bis(trioctylazanium);sulfate (CID 87386005) is bis(trioctylazanium);sulfate.
What is the SMILES notation for bis(trioctylazanium);sulfate?
The canonical SMILES for bis(trioctylazanium);sulfate is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trioctylazanium);sulfate?
The InChIKey is YKHZPTXQPYCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H51N.H2O4S/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h2*4-24H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(trioctylazanium);sulfate?
bis(trioctylazanium);sulfate has a molecular weight of 805.44 g/mol, XLogP of 12.57, 42 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trioctylazanium);sulfate is sourced from PubChem (CID 87386005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).