2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate

C26H47NO3S — CID 139977332

IUPAC2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1[NH+](CC)CC
InChIInChI=1S/C26H47NO3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(31(28,29)30)26(24)27(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,28,29,30)
InChIKeyGPMOXLKSFQFADM-UHFFFAOYSA-N
MW453.73 g/mol
LogP6.17
Rot. Bonds19

About 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate

2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate (PubChem CID 139977332) has the molecular formula C26H47NO3S and a molecular weight of 453.73 g/mol. Its IUPAC name is 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate.

Molecular Properties

Compound Name2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate
PubChem CID139977332
Molecular FormulaC26H47NO3S
Molecular Weight453.73 g/mol
Exact Mass453.33
IUPAC Name2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1[NH+](CC)CC
InChIInChI=1S/C26H47NO3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(31(28,29)30)26(24)27(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,28,29,30)
InChIKeyGPMOXLKSFQFADM-UHFFFAOYSA-N
XLogP6.17
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376

Frequently Asked Questions

What is the IUPAC name of 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate?
The IUPAC name of 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate (CID 139977332) is 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate.
What is the SMILES notation for 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate?
The canonical SMILES for 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate is CCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1[NH+](CC)CC.
What is the InChIKey of 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate?
The InChIKey is GPMOXLKSFQFADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(31(28,29)30)26(24)27(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,28,29,30).
What are the key properties of 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate?
2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate has a molecular weight of 453.73 g/mol, XLogP of 6.17, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate is sourced from PubChem (CID 139977332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).