4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate

C22H47NO3S — CID 171570617

IUPAC4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCC(CCCC)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H43N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-5(2,3)4/h21H,3-20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMGGJULIZZOPGPP-UHFFFAOYSA-N
MW405.69 g/mol
LogP4.55
Rot. Bonds14

About 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate

4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate (PubChem CID 171570617) has the molecular formula C22H47NO3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
PubChem CID171570617
Molecular FormulaC22H47NO3S
Molecular Weight405.69 g/mol
Exact Mass405.33
IUPAC Name4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCC(CCCC)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H43N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-5(2,3)4/h21H,3-20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMGGJULIZZOPGPP-UHFFFAOYSA-N
XLogP4.55
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
4-butyl-1-octylpiperidin-1-ium cyanide
CID 171571334
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate (CID 171570617) is 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate is CCCCCCCCCCCC[NH+]1CCC(CCCC)CC1.CS(=O)(=O)[O-].
What is the InChIKey of 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate?
The InChIKey is MGGJULIZZOPGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-5(2,3)4/h21H,3-20H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate?
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate has a molecular weight of 405.69 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).