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

C29H60NO3S+ — CID 90724851

IUPAC(1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(OS(=O)(=O)CCCCCCCC)CCCCC1
InChIInChI=1S/C29H60NO3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30(27-23-21-24-28-30)33-34(31,32)29-25-20-10-8-6-4-2/h3-29H2,1-2H3/q+1
InChIKeyHPEFYNNWFRFJJD-UHFFFAOYSA-N
MW502.87 g/mol
LogP9.09
Rot. Bonds24

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

(1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate (PubChem CID 90724851) has the molecular formula C29H60NO3S+ and a molecular weight of 502.87 g/mol. Its IUPAC name is (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate
PubChem CID90724851
Molecular FormulaC29H60NO3S+
Molecular Weight502.87 g/mol
Exact Mass502.43
IUPAC Name(1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(OS(=O)(=O)CCCCCCCC)CCCCC1
InChIInChI=1S/C29H60NO3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30(27-23-21-24-28-30)33-34(31,32)29-25-20-10-8-6-4-2/h3-29H2,1-2H3/q+1
InChIKeyHPEFYNNWFRFJJD-UHFFFAOYSA-N
XLogP9.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 59.09
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-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The IUPAC name of (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate (CID 90724851) is (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate.
What is the SMILES notation for (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The canonical SMILES for (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate is CCCCCCCCCCCCCCCC[N+]1(OS(=O)(=O)CCCCCCCC)CCCCC1.
What is the InChIKey of (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate?
The InChIKey is HPEFYNNWFRFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO3S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30(27-23-21-24-28-30)33-34(31,32)29-25-20-10-8-6-4-2/h3-29H2,1-2H3/q+1.
What are the key properties of (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate?
(1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate has a molecular weight of 502.87 g/mol, XLogP of 9.09, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate is sourced from PubChem (CID 90724851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).