3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate

C10H18N2O3S — CID 47157790

IUPAC3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C10H18N2O3S/c1-2-3-5-11-7-8-12(10-11)6-4-9-16(13,14)15/h7-8,10H,2-6,9H2,1H3
InChIKeyPPTFSWWGTMIVBI-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.51
Rot. Bonds7

About 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate

3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 47157790) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate
PubChem CID47157790
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C10H18N2O3S/c1-2-3-5-11-7-8-12(10-11)6-4-9-16(13,14)15/h7-8,10H,2-6,9H2,1H3
InChIKeyPPTFSWWGTMIVBI-UHFFFAOYSA-N
XLogP0.51
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate (CID 47157790) is 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate is CCCCn1cc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is PPTFSWWGTMIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-2-3-5-11-7-8-12(10-11)6-4-9-16(13,14)15/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate?
3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 246.33 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 47157790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).