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

C8H16N2+2 — CID 4712652

IUPAC1-butyl-3-methyl-1H-imidazole-1,3-diium
SMILESCCCC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/p+1
InChIKeyIQQRAVYLUAZUGX-UHFFFAOYSA-O
MW140.23 g/mol
LogP-0.17
Rot. Bonds3

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

1-butyl-3-methyl-1H-imidazole-1,3-diium (PubChem CID 4712652) has the molecular formula C8H16N2+2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-butyl-3-methyl-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name1-butyl-3-methyl-1H-imidazole-1,3-diium
PubChem CID4712652
Molecular FormulaC8H16N2+2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1-butyl-3-methyl-1H-imidazole-1,3-diium
SMILESCCCC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/p+1
InChIKeyIQQRAVYLUAZUGX-UHFFFAOYSA-O
XLogP-0.17
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 5-0.17
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-Ethylimidazolium bromide
CID 66724526
1-Ethylimidazolium chloride
CID 19979778
1-Butyl-1H-imidazol-1-ium tetrafluoridoborate(1-)
CID 57350046
1-butyl-1H-imidazol-1-ium chloride
CID 66672281
1-butyl-1H-imidazol-1-ium bromide
CID 66978243
1-Butyl-1-methylimidazol-1-ium
CID 9855929
1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1,1-Dibutylimidazol-1-ium
CID 17814187
1-decyl-1H-imidazol-1-ium
CID 17841393
1-Butyl-1-propylimidazol-1-ium
CID 18377230
1-Butyl-1-ethylimidazol-1-ium
CID 18377238

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1H-imidazole-1,3-diium?
The IUPAC name of 1-butyl-3-methyl-1H-imidazole-1,3-diium (CID 4712652) is 1-butyl-3-methyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 1-butyl-3-methyl-1H-imidazole-1,3-diium?
The canonical SMILES for 1-butyl-3-methyl-1H-imidazole-1,3-diium is CCCC[NH+]1C=C[N+](C)=C1.
What is the InChIKey of 1-butyl-3-methyl-1H-imidazole-1,3-diium?
The InChIKey is IQQRAVYLUAZUGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/p+1.
What are the key properties of 1-butyl-3-methyl-1H-imidazole-1,3-diium?
1-butyl-3-methyl-1H-imidazole-1,3-diium has a molecular weight of 140.23 g/mol, XLogP of -0.17, 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 is sourced from PubChem (CID 4712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).