tributyl(sulfo)azanium

C12H28NO3S+ — CID 87904011

IUPACtributyl(sulfo)azanium
SMILESCCCC[N+](CCCC)(CCCC)S(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-4-7-10-13(11-8-5-2,12-9-6-3)17(14,15)16/h4-12H2,1-3H3/p+1
InChIKeyYZJZNKDOSHAIFQ-UHFFFAOYSA-O
MW266.43 g/mol
LogP3.01
Rot. Bonds10

About tributyl(sulfo)azanium

tributyl(sulfo)azanium (PubChem CID 87904011) has the molecular formula C12H28NO3S+ and a molecular weight of 266.43 g/mol. Its IUPAC name is tributyl(sulfo)azanium.

Molecular Properties

Compound Nametributyl(sulfo)azanium
PubChem CID87904011
Molecular FormulaC12H28NO3S+
Molecular Weight266.43 g/mol
Exact Mass266.18
IUPAC Nametributyl(sulfo)azanium
SMILESCCCC[N+](CCCC)(CCCC)S(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-4-7-10-13(11-8-5-2,12-9-6-3)17(14,15)16/h4-12H2,1-3H3/p+1
InChIKeyYZJZNKDOSHAIFQ-UHFFFAOYSA-O
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl(sulfo)azanium?
The IUPAC name of tributyl(sulfo)azanium (CID 87904011) is tributyl(sulfo)azanium.
What is the SMILES notation for tributyl(sulfo)azanium?
The canonical SMILES for tributyl(sulfo)azanium is CCCC[N+](CCCC)(CCCC)S(=O)(=O)O.
What is the InChIKey of tributyl(sulfo)azanium?
The InChIKey is YZJZNKDOSHAIFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27NO3S/c1-4-7-10-13(11-8-5-2,12-9-6-3)17(14,15)16/h4-12H2,1-3H3/p+1.
What are the key properties of tributyl(sulfo)azanium?
tributyl(sulfo)azanium has a molecular weight of 266.43 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(sulfo)azanium is sourced from PubChem (CID 87904011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).