3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate

C13H27NO3S — CID 88500477

IUPAC3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate
SMILESCCCCCCCC[N+](C)(C)CC=CS(=O)(=O)[O-]
InChIInChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3
InChIKeyZQYKOXGOCVTMBB-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.48
Rot. Bonds10

About 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate

3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate (PubChem CID 88500477) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate
PubChem CID88500477
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate
SMILESCCCCCCCC[N+](C)(C)CC=CS(=O)(=O)[O-]
InChIInChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3
InChIKeyZQYKOXGOCVTMBB-UHFFFAOYSA-N
XLogP2.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate?
The IUPAC name of 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate (CID 88500477) is 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate?
The canonical SMILES for 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate is CCCCCCCC[N+](C)(C)CC=CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate?
The InChIKey is ZQYKOXGOCVTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3.
What are the key properties of 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate?
3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate has a molecular weight of 277.43 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(octyl)azaniumyl]prop-1-ene-1-sulfonate is sourced from PubChem (CID 88500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).