1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

C12H25NO3S — CID 88537227

IUPAC1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCCC[N+]1(C)CCCC1
InChIInChI=1S/C9H20N.C3H6O3S/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-7(4,5)6/h3-9H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyCDQCMSNHDQXSPX-UHFFFAOYSA-M
MW263.40 g/mol
LogP1.74
Rot. Bonds5

About 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (PubChem CID 88537227) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
PubChem CID88537227
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCCC[N+]1(C)CCCC1
InChIInChI=1S/C9H20N.C3H6O3S/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-7(4,5)6/h3-9H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyCDQCMSNHDQXSPX-UHFFFAOYSA-M
XLogP1.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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;prop-2-ene-1-sulfonate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (CID 88537227) is 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CCCC[N+]1(C)CCCC1.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is CDQCMSNHDQXSPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C3H6O3S/c1-3-4-7-10(2)8-5-6-9-10;1-2-3-7(4,5)6/h3-9H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.74, 5 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;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).