bis(tributylazanium);sulfite

C24H56N2O3S — CID 15797024

IUPACbis(tributylazanium);sulfite
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S([O-])[O-]
InChIInChI=1S/2C12H27N.H2O3S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)3/h2*4-12H2,1-3H3;(H2,1,2,3)
InChIKeyBMZGVMSHZXPMQU-UHFFFAOYSA-N
MW452.79 g/mol
LogP3.54
Rot. Bonds18

About bis(tributylazanium);sulfite

bis(tributylazanium);sulfite (PubChem CID 15797024) has the molecular formula C24H56N2O3S and a molecular weight of 452.79 g/mol. Its IUPAC name is bis(tributylazanium);sulfite.

Molecular Properties

Compound Namebis(tributylazanium);sulfite
PubChem CID15797024
Molecular FormulaC24H56N2O3S
Molecular Weight452.79 g/mol
Exact Mass452.40
IUPAC Namebis(tributylazanium);sulfite
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S([O-])[O-]
InChIInChI=1S/2C12H27N.H2O3S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)3/h2*4-12H2,1-3H3;(H2,1,2,3)
InChIKeyBMZGVMSHZXPMQU-UHFFFAOYSA-N
XLogP3.54
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze bis(tributylazanium);sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(tributylazanium);sulfite?
The IUPAC name of bis(tributylazanium);sulfite (CID 15797024) is bis(tributylazanium);sulfite.
What is the SMILES notation for bis(tributylazanium);sulfite?
The canonical SMILES for bis(tributylazanium);sulfite is CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=S([O-])[O-].
What is the InChIKey of bis(tributylazanium);sulfite?
The InChIKey is BMZGVMSHZXPMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.H2O3S/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)3/h2*4-12H2,1-3H3;(H2,1,2,3).
What are the key properties of bis(tributylazanium);sulfite?
bis(tributylazanium);sulfite has a molecular weight of 452.79 g/mol, XLogP of 3.54, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributylazanium);sulfite is sourced from PubChem (CID 15797024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).