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

C9H15ClN2 — CID 158653587

IUPAC2-butyl-1-ethenyl-1H-imidazol-1-ium chloride
SMILESC=C[NH+]1C=CN=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-1.91
Rot. Bonds4

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

2-butyl-1-ethenyl-1H-imidazol-1-ium chloride (PubChem CID 158653587) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name2-butyl-1-ethenyl-1H-imidazol-1-ium chloride
PubChem CID158653587
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name2-butyl-1-ethenyl-1H-imidazol-1-ium chloride
SMILESC=C[NH+]1C=CN=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-1.91
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride?
The IUPAC name of 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride (CID 158653587) is 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride is C=C[NH+]1C=CN=C1CCCC.[Cl-].
What is the InChIKey of 2-butyl-1-ethenyl-1H-imidazol-1-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-1-ethenyl-1H-imidazol-1-ium chloride?
2-butyl-1-ethenyl-1H-imidazol-1-ium chloride has a molecular weight of 186.69 g/mol, XLogP of -1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethenyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 158653587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).