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

C18H21BrN2O2 — CID 155568874

IUPAC2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-5-10-19-12(4)20(11(2)3)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-9,11H,5,10H2,1-4H3;1H/q+1;/p-1
InChIKeyMCKKPXJTRULRIX-UHFFFAOYSA-M
MW377.28 g/mol
LogP-0.15
Rot. Bonds3

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

2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155568874) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155568874
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-5-10-19-12(4)20(11(2)3)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-9,11H,5,10H2,1-4H3;1H/q+1;/p-1
InChIKeyMCKKPXJTRULRIX-UHFFFAOYSA-M
XLogP-0.15
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 5-0.15
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 2-methyl-1-propan-2-yl-3-propylbenzo[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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155568874) is 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is MCKKPXJTRULRIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O2.BrH/c1-5-10-19-12(4)20(11(2)3)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-9,11H,5,10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 377.28 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155568874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).