tetrabutylazanium sulfite

C16H36NO3S- — CID 11809479

IUPACtetrabutylazanium sulfite
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S([O-])[O-]
InChIInChI=1S/C16H36N.H2O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3/h5-16H2,1-4H3;(H2,1,2,3)/q+1;/p-2
InChIKeyRKUPXQGCEBDURP-UHFFFAOYSA-L
MW322.54 g/mol
LogP4.00
Rot. Bonds12

About tetrabutylazanium sulfite

tetrabutylazanium sulfite (PubChem CID 11809479) has the molecular formula C16H36NO3S- and a molecular weight of 322.54 g/mol. Its IUPAC name is tetrabutylazanium sulfite.

Molecular Properties

Compound Nametetrabutylazanium sulfite
PubChem CID11809479
Molecular FormulaC16H36NO3S-
Molecular Weight322.54 g/mol
Exact Mass322.24
IUPAC Nametetrabutylazanium sulfite
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S([O-])[O-]
InChIInChI=1S/C16H36N.H2O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3/h5-16H2,1-4H3;(H2,1,2,3)/q+1;/p-2
InChIKeyRKUPXQGCEBDURP-UHFFFAOYSA-L
XLogP4.00
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium sulfite?
The IUPAC name of tetrabutylazanium sulfite (CID 11809479) is tetrabutylazanium sulfite.
What is the SMILES notation for tetrabutylazanium sulfite?
The canonical SMILES for tetrabutylazanium sulfite is CCCC[N+](CCCC)(CCCC)CCCC.O=S([O-])[O-].
What is the InChIKey of tetrabutylazanium sulfite?
The InChIKey is RKUPXQGCEBDURP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N.H2O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3/h5-16H2,1-4H3;(H2,1,2,3)/q+1;/p-2.
What are the key properties of tetrabutylazanium sulfite?
tetrabutylazanium sulfite has a molecular weight of 322.54 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium sulfite is sourced from PubChem (CID 11809479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).