1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium

C23H20F2N4+2 — CID 159399308

IUPAC1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCc1c(F)c(-n2c[n+](C)c3ccccc32)cc(-n2c[n+](C)c3ccccc32)c1F
InChIInChI=1S/C23H20F2N4/c1-15-22(24)20(28-13-26(2)16-8-4-6-10-18(16)28)12-21(23(15)25)29-14-27(3)17-9-5-7-11-19(17)29/h4-14H,1-3H3/q+2
InChIKeyVFRJULANGYPLOQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.81
Rot. Bonds2

About 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium

1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium (PubChem CID 159399308) has the molecular formula C23H20F2N4+2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium
PubChem CID159399308
Molecular FormulaC23H20F2N4+2
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCc1c(F)c(-n2c[n+](C)c3ccccc32)cc(-n2c[n+](C)c3ccccc32)c1F
InChIInChI=1S/C23H20F2N4/c1-15-22(24)20(28-13-26(2)16-8-4-6-10-18(16)28)12-21(23(15)25)29-14-27(3)17-9-5-7-11-19(17)29/h4-14H,1-3H3/q+2
InChIKeyVFRJULANGYPLOQ-UHFFFAOYSA-N
XLogP3.81
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium 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-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 132571997
CID 11079951
CID 11079951
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 177269932
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium (CID 159399308) is 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium is Cc1c(F)c(-n2c[n+](C)c3ccccc32)cc(-n2c[n+](C)c3ccccc32)c1F.
What is the InChIKey of 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium?
The InChIKey is VFRJULANGYPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4/c1-15-22(24)20(28-13-26(2)16-8-4-6-10-18(16)28)12-21(23(15)25)29-14-27(3)17-9-5-7-11-19(17)29/h4-14H,1-3H3/q+2.
What are the key properties of 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium?
1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium has a molecular weight of 390.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 159399308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).