1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide

C8H15IN2O3S — CID 169097436

IUPAC1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
SMILESCCCC(n1cc[n+](C)c1)S(=O)(=O)O.[I-]
InChIInChI=1S/C8H14N2O3S.HI/c1-3-4-8(14(11,12)13)10-6-5-9(2)7-10;/h5-8H,3-4H2,1-2H3;1H
InChIKeyJDBMJWHNKDDWON-UHFFFAOYSA-N
MW346.19 g/mol
LogP-2.50
Rot. Bonds4

About 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide

1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide (PubChem CID 169097436) has the molecular formula C8H15IN2O3S and a molecular weight of 346.19 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
PubChem CID169097436
Molecular FormulaC8H15IN2O3S
Molecular Weight346.19 g/mol
Exact Mass345.98
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
SMILESCCCC(n1cc[n+](C)c1)S(=O)(=O)O.[I-]
InChIInChI=1S/C8H14N2O3S.HI/c1-3-4-8(14(11,12)13)10-6-5-9(2)7-10;/h5-8H,3-4H2,1-2H3;1H
InChIKeyJDBMJWHNKDDWON-UHFFFAOYSA-N
XLogP-2.50
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
CID 175193429
[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
CID 123643432
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide (CID 169097436) is 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide is CCCC(n1cc[n+](C)c1)S(=O)(=O)O.[I-].
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide?
The InChIKey is JDBMJWHNKDDWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.HI/c1-3-4-8(14(11,12)13)10-6-5-9(2)7-10;/h5-8H,3-4H2,1-2H3;1H.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide?
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide has a molecular weight of 346.19 g/mol, XLogP of -2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide is sourced from PubChem (CID 169097436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).