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

C18H21N2O2+ — CID 155514001

IUPAC3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H21N2O2/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyKYBSCVPDWJYQMA-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.68
Rot. Bonds4

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

3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 155514001) has the molecular formula C18H21N2O2+ and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID155514001
Molecular FormulaC18H21N2O2+
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H21N2O2/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyKYBSCVPDWJYQMA-UHFFFAOYSA-N
XLogP2.68
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.68
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-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione 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

1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 155528283
3-butyl-1-cyclohexyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 164615849
1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 155104108
3-ethyl-2-methyl-1-propan-2-ylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155535521
3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333383
1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333658
3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57403164
3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57392713
1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium
CID 22921452
3-[(6-chloro-3-pyridinyl)methyl]-1-(2-methoxyethyl)-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione chloride
CID 22719976
3-ethyl-2-methyl-1-(4-methylphenyl)indeno[2,1-b]pyrrol-4-one
CID 122228488
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione (CID 155514001) is 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione is CCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is KYBSCVPDWJYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O2/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21/h7-10H,4-6,11H2,1-3H3/q+1.
What are the key properties of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione?
3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 297.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 155514001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).