(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate

C20H42NO3S+ — CID 91165351

IUPAC(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)O[N+]1(CCCCCCC)CCCCC1
InChIInChI=1S/C20H42NO3S/c1-3-5-7-9-11-16-20-25(22,23)24-21(18-14-12-15-19-21)17-13-10-8-6-4-2/h3-20H2,1-2H3/q+1
InChIKeyRKDFDSLUVYOIIM-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.58
Rot. Bonds15

About (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate

(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate (PubChem CID 91165351) has the molecular formula C20H42NO3S+ and a molecular weight of 376.63 g/mol. Its IUPAC name is (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate
PubChem CID91165351
Molecular FormulaC20H42NO3S+
Molecular Weight376.63 g/mol
Exact Mass376.29
IUPAC Name(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)O[N+]1(CCCCCCC)CCCCC1
InChIInChI=1S/C20H42NO3S/c1-3-5-7-9-11-16-20-25(22,23)24-21(18-14-12-15-19-21)17-13-10-8-6-4-2/h3-20H2,1-2H3/q+1
InChIKeyRKDFDSLUVYOIIM-UHFFFAOYSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The IUPAC name of (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate (CID 91165351) is (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate.
What is the SMILES notation for (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The canonical SMILES for (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)O[N+]1(CCCCCCC)CCCCC1.
What is the InChIKey of (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The InChIKey is RKDFDSLUVYOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO3S/c1-3-5-7-9-11-16-20-25(22,23)24-21(18-14-12-15-19-21)17-13-10-8-6-4-2/h3-20H2,1-2H3/q+1.
What are the key properties of (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate?
(1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate has a molecular weight of 376.63 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptylpiperidin-1-ium-1-yl) octane-1-sulfonate is sourced from PubChem (CID 91165351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).