2-butyl-3-ethenyl-1H-imidazol-3-ium chloride

C9H15ClN2 — CID 141499628

IUPAC2-butyl-3-ethenyl-1H-imidazol-3-ium chloride
SMILESC=C[n+]1cc[nH]c1CCCC.[Cl-]
InChIInChI=1S/C9H14N2.ClH/c1-3-5-6-9-10-7-8-11(9)4-2;/h4,7-8H,2-3,5-6H2,1H3;1H
InChIKeyIBVSJLVOJTXSHD-UHFFFAOYSA-N
MW186.69 g/mol
LogP-1.25
Rot. Bonds4

About 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride

2-butyl-3-ethenyl-1H-imidazol-3-ium chloride (PubChem CID 141499628) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2-butyl-3-ethenyl-1H-imidazol-3-ium chloride
PubChem CID141499628
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name2-butyl-3-ethenyl-1H-imidazol-3-ium chloride
SMILESC=C[n+]1cc[nH]c1CCCC.[Cl-]
InChIInChI=1S/C9H14N2.ClH/c1-3-5-6-9-10-7-8-11(9)4-2;/h4,7-8H,2-3,5-6H2,1H3;1H
InChIKeyIBVSJLVOJTXSHD-UHFFFAOYSA-N
XLogP-1.25
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 5-1.25
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-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride
CID 172553670
3-ethenyl-2-prop-2-enyl-1H-imidazol-3-ium
CID 66665707
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol
CID 141421691
3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide
CID 175805160
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
CID 89464488

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride?
The IUPAC name of 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride (CID 141499628) is 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride is C=C[n+]1cc[nH]c1CCCC.[Cl-].
What is the InChIKey of 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride?
The InChIKey is IBVSJLVOJTXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.ClH/c1-3-5-6-9-10-7-8-11(9)4-2;/h4,7-8H,2-3,5-6H2,1H3;1H.
What are the key properties of 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride?
2-butyl-3-ethenyl-1H-imidazol-3-ium chloride has a molecular weight of 186.69 g/mol, XLogP of -1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethenyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 141499628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).