1-butyl-1-pentylpiperidin-1-ium;methanesulfonate

C15H33NO3S — CID 171571230

IUPAC1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[N+]1(CCCC)CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C14H30N.CH4O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;1-5(2,3)4/h3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJDHPRIFYOGXNLH-UHFFFAOYSA-M
MW307.50 g/mol
LogP3.14
Rot. Bonds7

About 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate

1-butyl-1-pentylpiperidin-1-ium;methanesulfonate (PubChem CID 171571230) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
PubChem CID171571230
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[N+]1(CCCC)CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C14H30N.CH4O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;1-5(2,3)4/h3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJDHPRIFYOGXNLH-UHFFFAOYSA-M
XLogP3.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.14
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570104
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate (CID 171571230) is 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate is CCCCC[N+]1(CCCC)CCCCC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The InChIKey is JDHPRIFYOGXNLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30N.CH4O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;1-5(2,3)4/h3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate has a molecular weight of 307.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-pentylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).