1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate

C10H23NO3S — CID 25047750

IUPAC1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H20N.CH4O3S/c1-3-4-7-10(2)8-5-6-9-10;1-5(2,3)4/h3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDIGFVIJSOJVYLL-UHFFFAOYSA-M
MW237.36 g/mol
LogP1.19
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate

1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate (PubChem CID 25047750) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate
PubChem CID25047750
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H20N.CH4O3S/c1-3-4-7-10(2)8-5-6-9-10;1-5(2,3)4/h3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDIGFVIJSOJVYLL-UHFFFAOYSA-M
XLogP1.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate (CID 25047750) is 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate is CCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The InChIKey is DIGFVIJSOJVYLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.CH4O3S/c1-3-4-7-10(2)8-5-6-9-10;1-5(2,3)4/h3-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate?
1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate has a molecular weight of 237.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;methanesulfonate is sourced from PubChem (CID 25047750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).