methanesulfonate;1-octyl-2-propylpiperidin-1-ium

C17H37NO3S — CID 171570241

IUPACmethanesulfonate;1-octyl-2-propylpiperidin-1-ium
SMILESCCCCCCCC[NH+]1CCCCC1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C16H33N.CH4O3S/c1-3-5-6-7-8-10-14-17-15-11-9-13-16(17)12-4-2;1-5(2,3)4/h16H,3-15H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKDBNRDLRSBBZJE-UHFFFAOYSA-N
MW335.55 g/mol
LogP2.75
Rot. Bonds9

About methanesulfonate;1-octyl-2-propylpiperidin-1-ium

methanesulfonate;1-octyl-2-propylpiperidin-1-ium (PubChem CID 171570241) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is methanesulfonate;1-octyl-2-propylpiperidin-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-octyl-2-propylpiperidin-1-ium
PubChem CID171570241
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Namemethanesulfonate;1-octyl-2-propylpiperidin-1-ium
SMILESCCCCCCCC[NH+]1CCCCC1CCC.CS(=O)(=O)[O-]
InChIInChI=1S/C16H33N.CH4O3S/c1-3-5-6-7-8-10-14-17-15-11-9-13-16(17)12-4-2;1-5(2,3)4/h16H,3-15H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKDBNRDLRSBBZJE-UHFFFAOYSA-N
XLogP2.75
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 52.75
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-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
CID 171570873
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
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-octyl-2-propylpiperidin-1-ium?
The IUPAC name of methanesulfonate;1-octyl-2-propylpiperidin-1-ium (CID 171570241) is methanesulfonate;1-octyl-2-propylpiperidin-1-ium.
What is the SMILES notation for methanesulfonate;1-octyl-2-propylpiperidin-1-ium?
The canonical SMILES for methanesulfonate;1-octyl-2-propylpiperidin-1-ium is CCCCCCCC[NH+]1CCCCC1CCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-octyl-2-propylpiperidin-1-ium?
The InChIKey is KDBNRDLRSBBZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N.CH4O3S/c1-3-5-6-7-8-10-14-17-15-11-9-13-16(17)12-4-2;1-5(2,3)4/h16H,3-15H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;1-octyl-2-propylpiperidin-1-ium?
methanesulfonate;1-octyl-2-propylpiperidin-1-ium has a molecular weight of 335.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-octyl-2-propylpiperidin-1-ium is sourced from PubChem (CID 171570241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).