dodecane-1-sulfonate;tetraethylazanium

C20H45NO3S — CID 88607705

IUPACdodecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C12H26O3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-5-9(6-2,7-3)8-4/h2-12H2,1H3,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1
InChIKeyKMFNZXHUGKUURN-UHFFFAOYSA-M
MW379.65 g/mol
LogP5.34
Rot. Bonds15

About dodecane-1-sulfonate;tetraethylazanium

dodecane-1-sulfonate;tetraethylazanium (PubChem CID 88607705) has the molecular formula C20H45NO3S and a molecular weight of 379.65 g/mol. Its IUPAC name is dodecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Namedodecane-1-sulfonate;tetraethylazanium
PubChem CID88607705
Molecular FormulaC20H45NO3S
Molecular Weight379.65 g/mol
Exact Mass379.31
IUPAC Namedodecane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C12H26O3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-5-9(6-2,7-3)8-4/h2-12H2,1H3,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1
InChIKeyKMFNZXHUGKUURN-UHFFFAOYSA-M
XLogP5.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744

Frequently Asked Questions

What is the IUPAC name of dodecane-1-sulfonate;tetraethylazanium?
The IUPAC name of dodecane-1-sulfonate;tetraethylazanium (CID 88607705) is dodecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for dodecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for dodecane-1-sulfonate;tetraethylazanium is CCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of dodecane-1-sulfonate;tetraethylazanium?
The InChIKey is KMFNZXHUGKUURN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O3S.C8H20N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-5-9(6-2,7-3)8-4/h2-12H2,1H3,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of dodecane-1-sulfonate;tetraethylazanium?
dodecane-1-sulfonate;tetraethylazanium has a molecular weight of 379.65 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 88607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).