3-decoxysulfonylpropyl-dodecyl-dimethylazanium

C27H58NO3S+ — CID 102284867

IUPAC3-decoxysulfonylpropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)OCCCCCCCCCC
InChIInChI=1S/C27H58NO3S/c1-5-7-9-11-13-15-16-17-19-21-24-28(3,4)25-23-27-32(29,30)31-26-22-20-18-14-12-10-8-6-2/h5-27H2,1-4H3/q+1
InChIKeyBESNNVHHPVVPRH-UHFFFAOYSA-N
MW476.83 g/mol
LogP7.86
Rot. Bonds25

About 3-decoxysulfonylpropyl-dodecyl-dimethylazanium

3-decoxysulfonylpropyl-dodecyl-dimethylazanium (PubChem CID 102284867) has the molecular formula C27H58NO3S+ and a molecular weight of 476.83 g/mol. Its IUPAC name is 3-decoxysulfonylpropyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-decoxysulfonylpropyl-dodecyl-dimethylazanium
PubChem CID102284867
Molecular FormulaC27H58NO3S+
Molecular Weight476.83 g/mol
Exact Mass476.41
IUPAC Name3-decoxysulfonylpropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)OCCCCCCCCCC
InChIInChI=1S/C27H58NO3S/c1-5-7-9-11-13-15-16-17-19-21-24-28(3,4)25-23-27-32(29,30)31-26-22-20-18-14-12-10-8-6-2/h5-27H2,1-4H3/q+1
InChIKeyBESNNVHHPVVPRH-UHFFFAOYSA-N
XLogP7.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 57.86
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_1', 'substructure': 'N/A'}

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Related Compounds

CID 87587825
CID 87587825
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
hexadecyl-dimethyl-(4-sulfooxybutyl)azanium
CID 14625597
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
octyl propane-1-sulfonate
CID 19702367
butyl pentane-1-sulfonate
CID 87956203
2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium
CID 87317186
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167

Frequently Asked Questions

What is the IUPAC name of 3-decoxysulfonylpropyl-dodecyl-dimethylazanium?
The IUPAC name of 3-decoxysulfonylpropyl-dodecyl-dimethylazanium (CID 102284867) is 3-decoxysulfonylpropyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-decoxysulfonylpropyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-decoxysulfonylpropyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)OCCCCCCCCCC.
What is the InChIKey of 3-decoxysulfonylpropyl-dodecyl-dimethylazanium?
The InChIKey is BESNNVHHPVVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58NO3S/c1-5-7-9-11-13-15-16-17-19-21-24-28(3,4)25-23-27-32(29,30)31-26-22-20-18-14-12-10-8-6-2/h5-27H2,1-4H3/q+1.
What are the key properties of 3-decoxysulfonylpropyl-dodecyl-dimethylazanium?
3-decoxysulfonylpropyl-dodecyl-dimethylazanium has a molecular weight of 476.83 g/mol, XLogP of 7.86, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxysulfonylpropyl-dodecyl-dimethylazanium is sourced from PubChem (CID 102284867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).