3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate

C22H39NO5S — CID 23539686

IUPAC3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCOC(C)(OCCCCCC)c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C22H39NO5S/c1-4-6-8-10-17-27-22(3,28-18-11-9-7-5-2)21-14-12-15-23(20-21)16-13-19-29(24,25)26/h12,14-15,20H,4-11,13,16-19H2,1-3H3
InChIKeySVGLXMOOHWRLAY-UHFFFAOYSA-N
MW429.62 g/mol
LogP4.28
Rot. Bonds17

About 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate

3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 23539686) has the molecular formula C22H39NO5S and a molecular weight of 429.62 g/mol. Its IUPAC name is 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID23539686
Molecular FormulaC22H39NO5S
Molecular Weight429.62 g/mol
Exact Mass429.25
IUPAC Name3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCOC(C)(OCCCCCC)c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C22H39NO5S/c1-4-6-8-10-17-27-22(3,28-18-11-9-7-5-2)21-14-12-15-23(20-21)16-13-19-29(24,25)26/h12,14-15,20H,4-11,13,16-19H2,1-3H3
InChIKeySVGLXMOOHWRLAY-UHFFFAOYSA-N
XLogP4.28
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-decylpyridin-1-ium;methanesulfonate
CID 171571359
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-ethoxy-3-methylpyridin-1-ium;octane-1-sulfonate
CID 22162575
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
sodium decoxy-ethoxy-phenylmethanesulfonate
CID 87580371
1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide
CID 11498656

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate (CID 23539686) is 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate is CCCCCCOC(C)(OCCCCCC)c1ccc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is SVGLXMOOHWRLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5S/c1-4-6-8-10-17-27-22(3,28-18-11-9-7-5-2)21-14-12-15-23(20-21)16-13-19-29(24,25)26/h12,14-15,20H,4-11,13,16-19H2,1-3H3.
What are the key properties of 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 429.62 g/mol, XLogP of 4.28, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 23539686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).