3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide

C8H13BrN2 — CID 175805160

IUPAC3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide
SMILESC=C[n+]1cc[nH]c1C(C)C.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-4-10-6-5-9-8(10)7(2)3;/h4-7H,1H2,2-3H3;1H
InChIKeyCXTLRVGHHLCPMQ-UHFFFAOYSA-N
MW217.11 g/mol
LogP-1.47
Rot. Bonds2

About 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide

3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide (PubChem CID 175805160) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide
PubChem CID175805160
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide
SMILESC=C[n+]1cc[nH]c1C(C)C.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-4-10-6-5-9-8(10)7(2)3;/h4-7H,1H2,2-3H3;1H
InChIKeyCXTLRVGHHLCPMQ-UHFFFAOYSA-N
XLogP-1.47
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylimidazole
CID 12749
2-Ethylimidazole
CID 66130
1H-Imidazole, 2-heptadecyl-
CID 90068
1H-Imidazole, 2-(1-methylethyl)-
CID 123457
N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
CID 4962631
3-(2-methyl-1H-imidazol-1-yl)propan-1-amine
CID 3152105
1H-Imidazole, 2-undecyl-
CID 85582
2-Propylimidazole
CID 162617
2-(2-Methyl-1H-imidazol-1-yl)ethan-1-amine
CID 3157480
2-butyl-1H-imidazole
CID 11815351
4-(1H-Imidazol-2-yl)piperidine
CID 13281190
(1-methyl-1H-imidazol-2-yl)methanamine
CID 533842

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide?
The IUPAC name of 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide (CID 175805160) is 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide is C=C[n+]1cc[nH]c1C(C)C.[Br-].
What is the InChIKey of 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide?
The InChIKey is CXTLRVGHHLCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.BrH/c1-4-10-6-5-9-8(10)7(2)3;/h4-7H,1H2,2-3H3;1H.
What are the key properties of 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide?
3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide has a molecular weight of 217.11 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-propan-2-yl-1H-imidazol-3-ium bromide is sourced from PubChem (CID 175805160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).