2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol

C26H49NO4S — CID 160503672

IUPAC2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCCN(CCO)CCCC
InChIInChI=1S/C16H26O3S.C10H23NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;1-3-5-7-11(9-10-12)8-6-4-2/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);12H,3-10H2,1-2H3
InChIKeyQSCUAIAKQKLSPE-UHFFFAOYSA-N
MW471.75 g/mol
LogP6.50
Rot. Bonds18

About 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol

2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol (PubChem CID 160503672) has the molecular formula C26H49NO4S and a molecular weight of 471.75 g/mol. Its IUPAC name is 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol.

Molecular Properties

Compound Name2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol
PubChem CID160503672
Molecular FormulaC26H49NO4S
Molecular Weight471.75 g/mol
Exact Mass471.34
IUPAC Name2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCCN(CCO)CCCC
InChIInChI=1S/C16H26O3S.C10H23NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;1-3-5-7-11(9-10-12)8-6-4-2/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);12H,3-10H2,1-2H3
InChIKeyQSCUAIAKQKLSPE-UHFFFAOYSA-N
XLogP6.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22564411
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CID 14818387
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sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
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2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate
CID 23709221
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840

Frequently Asked Questions

What is the IUPAC name of 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol?
The IUPAC name of 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol (CID 160503672) is 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol.
What is the SMILES notation for 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol?
The canonical SMILES for 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol is CCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCCN(CCO)CCCC.
What is the InChIKey of 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol?
The InChIKey is QSCUAIAKQKLSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S.C10H23NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;1-3-5-7-11(9-10-12)8-6-4-2/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);12H,3-10H2,1-2H3.
What are the key properties of 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol?
2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol has a molecular weight of 471.75 g/mol, XLogP of 6.50, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylbenzenesulfonic acid;2-(dibutylamino)ethanol is sourced from PubChem (CID 160503672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).