3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C17H19BrN2O2 — CID 155535521

IUPAC3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C17H19N2O2.BrH/c1-5-18-11(4)19(10(2)3)15-14(18)16(20)12-8-6-7-9-13(12)17(15)21;/h6-10H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyPRODKGSLUPRIRU-UHFFFAOYSA-M
MW363.26 g/mol
LogP-0.54
Rot. Bonds2

About 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155535521) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155535521
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C17H19N2O2.BrH/c1-5-18-11(4)19(10(2)3)15-14(18)16(20)12-8-6-7-9-13(12)17(15)21;/h6-10H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyPRODKGSLUPRIRU-UHFFFAOYSA-M
XLogP-0.54
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione 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

Sepantronium Bromide
CID 11178236
Sepantronium
CID 10126189
2-(3-aminopiperidin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,9H-naphtho[2,3-d]imidazole-4,9-dione
CID 23646514
3-Butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155514000
2-Methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155531698
2-Methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155568874
1h-Naphtho[2,3-d]imidazole-4,9-dione
CID 225436
1-Ethyl-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione
CID 4082365
2-(Chloromethyl)-1,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 9995582
1,2,3-Trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 20725736
3-Benzyl-6,6-dimethyl-3,5,6,7-tetrahydro-benzoimidazol-4-one
CID 141724609
Antibacterial agent 62
CID 163198546

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155535521) is 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is PRODKGSLUPRIRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2O2.BrH/c1-5-18-11(4)19(10(2)3)15-14(18)16(20)12-8-6-7-9-13(12)17(15)21;/h6-10H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 363.26 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155535521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).