4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid

C8H15N2O3S+ — CID 141252553

IUPAC4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
SMILESCC(CCc1[nH]cc[n+]1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)/p+1
InChIKeyIIKMHYRFTKRBFU-UHFFFAOYSA-O
MW219.29 g/mol
LogP0.05
Rot. Bonds4

About 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid

4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid (PubChem CID 141252553) has the molecular formula C8H15N2O3S+ and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
PubChem CID141252553
Molecular FormulaC8H15N2O3S+
Molecular Weight219.29 g/mol
Exact Mass219.08
IUPAC Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
SMILESCC(CCc1[nH]cc[n+]1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)/p+1
InChIKeyIIKMHYRFTKRBFU-UHFFFAOYSA-O
XLogP0.05
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
CID 142708658
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
CID 90333372
CID 90333372
1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
CID 102532264
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68982706

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid?
The IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid (CID 141252553) is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid?
The canonical SMILES for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid is CC(CCc1[nH]cc[n+]1C)S(=O)(=O)O.
What is the InChIKey of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid?
The InChIKey is IIKMHYRFTKRBFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)/p+1.
What are the key properties of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid?
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid has a molecular weight of 219.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 141252553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).