3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium

C16H36N2O3S — CID 56973044

IUPAC3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCN1CCCCC1
InChIInChI=1S/C8H17NO3S.C8H20N/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5-9(6-2,7-3)8-4/h1-8H2,(H,10,11,12);5-8H2,1-4H3/q;+1/p-1
InChIKeyXROFRWWSOCNPGW-UHFFFAOYSA-M
MW336.54 g/mol
LogP2.29
Rot. Bonds8

About 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium

3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium (PubChem CID 56973044) has the molecular formula C16H36N2O3S and a molecular weight of 336.54 g/mol. Its IUPAC name is 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium
PubChem CID56973044
Molecular FormulaC16H36N2O3S
Molecular Weight336.54 g/mol
Exact Mass336.24
IUPAC Name3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCN1CCCCC1
InChIInChI=1S/C8H17NO3S.C8H20N/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5-9(6-2,7-3)8-4/h1-8H2,(H,10,11,12);5-8H2,1-4H3/q;+1/p-1
InChIKeyXROFRWWSOCNPGW-UHFFFAOYSA-M
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Piperidine-1-propanesulphonic acid
CID 70806
piperidinium, 1-methyl-1-(3-sulfopropyl)-, inner salt
CID 10130697
Butyl piperidino sulfone
CID 261674
1-Propylsulfonylpiperidine
CID 303126
3-(1-Methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
CID 10130698
1-Pentylsulfonylpiperidine
CID 303124
Tetra-n-butyl-ammonium ethanesulfonate
CID 15046319
2,3-Difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 166871939
4-Dodecylthiomorpholine 1,1-dioxide
CID 256035
4-Octadecylthiomorpholine 1,1-dioxide
CID 91719440
(1-Hexadecylpiperidin-1-ium-1-yl) octane-1-sulfonate
CID 90724851
(1-Heptylpiperidin-1-ium-1-yl) octane-1-sulfonate
CID 91165351

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium?
The IUPAC name of 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium (CID 56973044) is 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium?
The InChIKey is XROFRWWSOCNPGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S.C8H20N/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;1-5-9(6-2,7-3)8-4/h1-8H2,(H,10,11,12);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium?
3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium has a molecular weight of 336.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 56973044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).