2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate

C11H24NO3S+ — CID 89420060

IUPAC2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
SMILESCCCC[N+]1(CCOS(C)(=O)=O)CCCC1
InChIInChI=1S/C11H24NO3S/c1-3-4-7-12(8-5-6-9-12)10-11-15-16(2,13)14/h3-11H2,1-2H3/q+1
InChIKeyJAJMRUHABJCZKX-UHFFFAOYSA-N
MW250.38 g/mol
LogP1.37
Rot. Bonds7

About 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate

2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate (PubChem CID 89420060) has the molecular formula C11H24NO3S+ and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
PubChem CID89420060
Molecular FormulaC11H24NO3S+
Molecular Weight250.38 g/mol
Exact Mass250.15
IUPAC Name2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
SMILESCCCC[N+]1(CCOS(C)(=O)=O)CCCC1
InChIInChI=1S/C11H24NO3S/c1-3-4-7-12(8-5-6-9-12)10-11-15-16(2,13)14/h3-11H2,1-2H3/q+1
InChIKeyJAJMRUHABJCZKX-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.37
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_1', 'substructure': 'N/A'}

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Related Compounds

CID 25047750
CID 25047750
CID 17873278
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CID 90288178
CID 90288178
CID 118497524
CID 118497524
CID 148069970
CID 148069970
CID 202387
CID 202387
CID 13174334
CID 13174334
CID 19971435
CID 19971435
CID 21750707
CID 21750707
CID 21914274
CID 21914274
CID 21914310
CID 21914310
CID 21914415
CID 21914415

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate (CID 89420060) is 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate is CCCC[N+]1(CCOS(C)(=O)=O)CCCC1.
What is the InChIKey of 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The InChIKey is JAJMRUHABJCZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO3S/c1-3-4-7-12(8-5-6-9-12)10-11-15-16(2,13)14/h3-11H2,1-2H3/q+1.
What are the key properties of 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate has a molecular weight of 250.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 89420060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).