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

C8H15N2O3S+ — CID 102532264

IUPAC1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
SMILESCCCC(c1[nH]cc[n+]1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)/p+1
InChIKeyAOKJITQXBAPAJO-UHFFFAOYSA-O
MW219.29 g/mol
LogP0.57
Rot. Bonds4

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

1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid (PubChem CID 102532264) has the molecular formula C8H15N2O3S+ and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
PubChem CID102532264
Molecular FormulaC8H15N2O3S+
Molecular Weight219.29 g/mol
Exact Mass219.08
IUPAC Name1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
SMILESCCCC(c1[nH]cc[n+]1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)/p+1
InChIKeyAOKJITQXBAPAJO-UHFFFAOYSA-O
XLogP0.57
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 ≤ 50.57
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

2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid
CID 141452494
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
2-butan-2-yl-3-methyl-1H-imidazol-3-ium
CID 66742852
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride
CID 69178811
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile
CID 175730032
2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
CID 90765057
2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68982706
CID 90333372
CID 90333372
bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone
CID 57016296

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid?
The IUPAC name of 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid (CID 102532264) is 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid?
The canonical SMILES for 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid is CCCC(c1[nH]cc[n+]1C)S(=O)(=O)O.
What is the InChIKey of 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid?
The InChIKey is AOKJITQXBAPAJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)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 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid?
1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid has a molecular weight of 219.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid is sourced from PubChem (CID 102532264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).