bis(3-methylbutylazanium);sulfate

C10H28N2O4S — CID 20836350

IUPACbis(3-methylbutylazanium);sulfate
SMILESCC(C)CC[NH3+].CC(C)CC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H13N.H2O4S/c2*1-5(2)3-4-6;1-5(2,3)4/h2*5H,3-4,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyBHIHPZFEQAQAFU-UHFFFAOYSA-N
MW272.41 g/mol
LogP-0.79
Rot. Bonds4

About bis(3-methylbutylazanium);sulfate

bis(3-methylbutylazanium);sulfate (PubChem CID 20836350) has the molecular formula C10H28N2O4S and a molecular weight of 272.41 g/mol. Its IUPAC name is bis(3-methylbutylazanium);sulfate.

Molecular Properties

Compound Namebis(3-methylbutylazanium);sulfate
PubChem CID20836350
Molecular FormulaC10H28N2O4S
Molecular Weight272.41 g/mol
Exact Mass272.18
IUPAC Namebis(3-methylbutylazanium);sulfate
SMILESCC(C)CC[NH3+].CC(C)CC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H13N.H2O4S/c2*1-5(2)3-4-6;1-5(2,3)4/h2*5H,3-4,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyBHIHPZFEQAQAFU-UHFFFAOYSA-N
XLogP-0.79
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(3-methylbutylazanium);sulfate?
The IUPAC name of bis(3-methylbutylazanium);sulfate (CID 20836350) is bis(3-methylbutylazanium);sulfate.
What is the SMILES notation for bis(3-methylbutylazanium);sulfate?
The canonical SMILES for bis(3-methylbutylazanium);sulfate is CC(C)CC[NH3+].CC(C)CC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of bis(3-methylbutylazanium);sulfate?
The InChIKey is BHIHPZFEQAQAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H13N.H2O4S/c2*1-5(2)3-4-6;1-5(2,3)4/h2*5H,3-4,6H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(3-methylbutylazanium);sulfate?
bis(3-methylbutylazanium);sulfate has a molecular weight of 272.41 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutylazanium);sulfate is sourced from PubChem (CID 20836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).