1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid

C12H28NO3S+ — CID 175583756

IUPAC1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
SMILESCCCC[N+]1(CC)CCCCC1.CS(=O)(=O)O
InChIInChI=1S/C11H24N.CH4O3S/c1-3-5-9-12(4-2)10-7-6-8-11-12;1-5(2,3)4/h3-11H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyVAYVCTJYALOHBF-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.31
Rot. Bonds4

About 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid

1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid (PubChem CID 175583756) has the molecular formula C12H28NO3S+ and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid.

Molecular Properties

Compound Name1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
PubChem CID175583756
Molecular FormulaC12H28NO3S+
Molecular Weight266.43 g/mol
Exact Mass266.18
IUPAC Name1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
SMILESCCCC[N+]1(CC)CCCCC1.CS(=O)(=O)O
InChIInChI=1S/C11H24N.CH4O3S/c1-3-5-9-12(4-2)10-7-6-8-11-12;1-5(2,3)4/h3-11H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyVAYVCTJYALOHBF-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570104
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-butyl-1-ethylpyrrolidin-1-ium tetrafluoroborate
CID 90238613
1-decyl-1-ethylpiperidin-1-ium acetate
CID 171571443
1-ethyl-1-undecylpyrrolidin-1-ium chloride
CID 171571216
1-ethyl-1-hexylpyrrolidin-1-ium acetate
CID 171570231
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1,1-dioctylpiperidin-1-ium
CID 23148538

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid?
The IUPAC name of 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid (CID 175583756) is 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid.
What is the SMILES notation for 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid?
The canonical SMILES for 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid is CCCC[N+]1(CC)CCCCC1.CS(=O)(=O)O.
What is the InChIKey of 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid?
The InChIKey is VAYVCTJYALOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.CH4O3S/c1-3-5-9-12(4-2)10-7-6-8-11-12;1-5(2,3)4/h3-11H2,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid?
1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid has a molecular weight of 266.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid is sourced from PubChem (CID 175583756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).