2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate

C8H16N2O4S — CID 66589596

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2.H2O4S/c1-3-4-5-8-9-6-7-10(8)2;1-5(2,3)4/h6-7H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyQCSAHJVUVLJLMT-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.19
Rot. Bonds3

About 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate

2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate (PubChem CID 66589596) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
PubChem CID66589596
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2.H2O4S/c1-3-4-5-8-9-6-7-10(8)2;1-5(2,3)4/h6-7H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyQCSAHJVUVLJLMT-UHFFFAOYSA-N
XLogP0.19
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole, 2-heptadecyl-
CID 90068
2-Propylimidazole
CID 162617
1-Butyl-3-methylimidazolium hydrogen sulfate
CID 11424880
1H-Imidazole, 2-undecyl-
CID 85582
2-butyl-1H-imidazole
CID 11815351
2-Nonyl-1H-imidazole
CID 22998707
1H-Imidazole-2-butanamine
CID 13290799
2-Hexyl-1H-imidazole
CID 15088614
2-Tridecylimidazole
CID 21847234
Butyl methyl imidazolium triflate
CID 22027143
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
Butylmethyl-imidazolium-bis(trifluoromethanesulfonyl)amide
CID 87548738

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate (CID 66589596) is 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate is CCCCc1[nH]cc[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The InChIKey is QCSAHJVUVLJLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.H2O4S/c1-3-4-5-8-9-6-7-10(8)2;1-5(2,3)4/h6-7H,3-5H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate has a molecular weight of 236.29 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 66589596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).