1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride

C8H16Cl2N2 — CID 11009217

IUPAC1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride
SMILESCCCC[NH+]1C=C[N+](C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C8H15N2.2ClH/c1-3-4-5-10-7-6-9(2)8-10;;/h6-8H,3-5H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyAPTQQPURCVDTGV-UHFFFAOYSA-M
MW211.14 g/mol
LogP-6.17
Rot. Bonds3

About 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride

1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride (PubChem CID 11009217) has the molecular formula C8H16Cl2N2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride.

Molecular Properties

Compound Name1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride
PubChem CID11009217
Molecular FormulaC8H16Cl2N2
Molecular Weight211.14 g/mol
Exact Mass210.07
IUPAC Name1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride
SMILESCCCC[NH+]1C=C[N+](C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C8H15N2.2ClH/c1-3-4-5-10-7-6-9(2)8-10;;/h6-8H,3-5H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyAPTQQPURCVDTGV-UHFFFAOYSA-M
XLogP-6.17
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-6.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[6-(3-methyl-1H-imidazole-1,3-diium-1-yl)hexyl]imidazol-1-ium
CID 91613483
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333
aluminum;1-butyl-1H-imidazol-1-ium;tetrachloride
CID 157102385
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate
CID 101124684
1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide
CID 171615738
1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615850
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate
CID 102528700
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
1,4-dibutyl-1H-imidazol-1-ium
CID 154128738

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride?
The IUPAC name of 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride (CID 11009217) is 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride.
What is the SMILES notation for 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride?
The canonical SMILES for 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride is CCCC[NH+]1C=C[N+](C)=C1.[Cl-].[Cl-].
What is the InChIKey of 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride?
The InChIKey is APTQQPURCVDTGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.2ClH/c1-3-4-5-10-7-6-9(2)8-10;;/h6-8H,3-5H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride?
1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride has a molecular weight of 211.14 g/mol, XLogP of -6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-1H-imidazole-1,3-diium dichloride is sourced from PubChem (CID 11009217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).