bis(tetrabutylazanium);sulfate

C32H72N2O4S — CID 11433187

IUPACbis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h2*5-16H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyZXUCBXRTRRIBSO-UHFFFAOYSA-L
MW581.01 g/mol
LogP8.67
Rot. Bonds24

About bis(tetrabutylazanium);sulfate

bis(tetrabutylazanium);sulfate (PubChem CID 11433187) has the molecular formula C32H72N2O4S and a molecular weight of 581.01 g/mol. Its IUPAC name is bis(tetrabutylazanium);sulfate.

Molecular Properties

Compound Namebis(tetrabutylazanium);sulfate
PubChem CID11433187
Molecular FormulaC32H72N2O4S
Molecular Weight581.01 g/mol
Exact Mass580.52
IUPAC Namebis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h2*5-16H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyZXUCBXRTRRIBSO-UHFFFAOYSA-L
XLogP8.67
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(tetrabutylazanium);sulfate?
The IUPAC name of bis(tetrabutylazanium);sulfate (CID 11433187) is bis(tetrabutylazanium);sulfate.
What is the SMILES notation for bis(tetrabutylazanium);sulfate?
The canonical SMILES for bis(tetrabutylazanium);sulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(tetrabutylazanium);sulfate?
The InChIKey is ZXUCBXRTRRIBSO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.H2O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h2*5-16H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(tetrabutylazanium);sulfate?
bis(tetrabutylazanium);sulfate has a molecular weight of 581.01 g/mol, XLogP of 8.67, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrabutylazanium);sulfate is sourced from PubChem (CID 11433187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).