3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C22H27BrN2O2 — CID 164615849

IUPAC3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCC[n+]1c2c(n(C3CCCCC3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H27N2O2.BrH/c1-3-4-14-23-15(2)24(16-10-6-5-7-11-16)20-19(23)21(25)17-12-8-9-13-18(17)22(20)26;/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyVPOTZJIVFGGKME-UHFFFAOYSA-M
MW431.37 g/mol
LogP1.17
Rot. Bonds4

About 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 164615849) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID164615849
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCC[n+]1c2c(n(C3CCCCC3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H27N2O2.BrH/c1-3-4-14-23-15(2)24(16-10-6-5-7-11-16)20-19(23)21(25)17-12-8-9-13-18(17)22(20)26;/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyVPOTZJIVFGGKME-UHFFFAOYSA-M
XLogP1.17
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.17
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'}

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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
Antibacterial agent 62
CID 163198546
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 422099

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 164615849) is 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CCCC[n+]1c2c(n(C3CCCCC3)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is VPOTZJIVFGGKME-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2O2.BrH/c1-3-4-14-23-15(2)24(16-10-6-5-7-11-16)20-19(23)21(25)17-12-8-9-13-18(17)22(20)26;/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 431.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 164615849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).