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

C15H33NO3S — CID 171570420

IUPAC2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[NH+]1CCCCC1CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C14H29N.CH4O3S/c1-3-5-8-12-15-13-9-7-11-14(15)10-6-4-2;1-5(2,3)4/h14H,3-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKFORJDDAYGCUQD-UHFFFAOYSA-N
MW307.50 g/mol
LogP1.97
Rot. Bonds7

About 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate

2-butyl-1-pentylpiperidin-1-ium;methanesulfonate (PubChem CID 171570420) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
PubChem CID171570420
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
SMILESCCCCC[NH+]1CCCCC1CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C14H29N.CH4O3S/c1-3-5-8-12-15-13-9-7-11-14(15)10-6-4-2;1-5(2,3)4/h14H,3-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKFORJDDAYGCUQD-UHFFFAOYSA-N
XLogP1.97
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 51.97
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

methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
2-butyl-1-dodecylpiperidin-1-ium chloride
CID 171570781
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
2-butyl-1-dodecylpiperidin-1-ium cyanide
CID 171571571
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-butyl-1-dodecylpyrrolidin-1-ium chloride
CID 171571110
2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-pentylpyrrolidin-1-ium cyanide
CID 171570457

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate (CID 171570420) is 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate is CCCCC[NH+]1CCCCC1CCCC.CS(=O)(=O)[O-].
What is the InChIKey of 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
The InChIKey is KFORJDDAYGCUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N.CH4O3S/c1-3-5-8-12-15-13-9-7-11-14(15)10-6-4-2;1-5(2,3)4/h14H,3-13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate?
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate has a molecular weight of 307.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-pentylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).