1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate

C11H25NO3S — CID 171570104

IUPAC1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
SMILESCCCC[N+]1(CC)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C10H22N.CH4O3S/c1-3-5-8-11(4-2)9-6-7-10-11;1-5(2,3)4/h3-10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKLBWFAJWKYNELI-UHFFFAOYSA-M
MW251.39 g/mol
LogP1.58
Rot. Bonds4

About 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate

1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate (PubChem CID 171570104) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
PubChem CID171570104
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
SMILESCCCC[N+]1(CC)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C10H22N.CH4O3S/c1-3-5-8-11(4-2)9-6-7-10-11;1-5(2,3)4/h3-10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKLBWFAJWKYNELI-UHFFFAOYSA-M
XLogP1.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
CID 175583756
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-ethylpyrrolidin-1-ium tetrafluoroborate
CID 90238613
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-decyl-1-ethylpiperidin-1-ium acetate
CID 171571443
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate?
The IUPAC name of 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate (CID 171570104) is 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate?
The canonical SMILES for 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate is CCCC[N+]1(CC)CCCC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate?
The InChIKey is KLBWFAJWKYNELI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N.CH4O3S/c1-3-5-8-11(4-2)9-6-7-10-11;1-5(2,3)4/h3-10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate?
1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate has a molecular weight of 251.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).