1-[dibutyl(sulfonato)azaniumyl]butane

C12H27NO3S — CID 139189624

IUPAC1-[dibutyl(sulfonato)azaniumyl]butane
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
InChIKeyYZJZNKDOSHAIFQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.66
Rot. Bonds10

About 1-[dibutyl(sulfonato)azaniumyl]butane

1-[dibutyl(sulfonato)azaniumyl]butane (PubChem CID 139189624) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-[dibutyl(sulfonato)azaniumyl]butane.

Molecular Properties

Compound Name1-[dibutyl(sulfonato)azaniumyl]butane
PubChem CID139189624
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name1-[dibutyl(sulfonato)azaniumyl]butane
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
InChIKeyYZJZNKDOSHAIFQ-UHFFFAOYSA-N
XLogP2.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[dibutyl(sulfonato)azaniumyl]butane?
The IUPAC name of 1-[dibutyl(sulfonato)azaniumyl]butane (CID 139189624) is 1-[dibutyl(sulfonato)azaniumyl]butane.
What is the SMILES notation for 1-[dibutyl(sulfonato)azaniumyl]butane?
The canonical SMILES for 1-[dibutyl(sulfonato)azaniumyl]butane is CCCC[N+](CCCC)(CCCC)S(=O)(=O)[O-].
What is the InChIKey of 1-[dibutyl(sulfonato)azaniumyl]butane?
The InChIKey is YZJZNKDOSHAIFQ-UHFFFAOYSA-N. 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.
What are the key properties of 1-[dibutyl(sulfonato)azaniumyl]butane?
1-[dibutyl(sulfonato)azaniumyl]butane has a molecular weight of 265.42 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dibutyl(sulfonato)azaniumyl]butane is sourced from PubChem (CID 139189624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).