1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C24H33BrN2O2 — CID 163198546

IUPAC1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCCCCCC[n+]1c2c(n(CCCC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C24H33N2O2.BrH/c1-4-6-8-9-10-13-17-26-18(3)25(16-7-5-2)21-22(26)24(28)20-15-12-11-14-19(20)23(21)27;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyFNODGAVEMPOXCD-UHFFFAOYSA-M
MW461.44 g/mol
LogP2.02
Rot. Bonds10

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

1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 163198546) has the molecular formula C24H33BrN2O2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID163198546
Molecular FormulaC24H33BrN2O2
Molecular Weight461.44 g/mol
Exact Mass460.17
IUPAC Name1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCCCCCC[n+]1c2c(n(CCCC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C24H33N2O2.BrH/c1-4-6-8-9-10-13-17-26-18(3)25(16-7-5-2)21-22(26)24(28)20-15-12-11-14-19(20)23(21)27;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyFNODGAVEMPOXCD-UHFFFAOYSA-M
XLogP2.02
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 163198546) is 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CCCCCCCC[n+]1c2c(n(CCCC)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is FNODGAVEMPOXCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N2O2.BrH/c1-4-6-8-9-10-13-17-26-18(3)25(16-7-5-2)21-22(26)24(28)20-15-12-11-14-19(20)23(21)27;/h11-12,14-15H,4-10,13,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 461.44 g/mol, XLogP of 2.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-octylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 163198546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).