2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole

C21H23N4+ — CID 14496513

IUPAC2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
SMILESCN1C(=C/C=C/c2n(C)c3ccccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C21H23N4/c1-22-16-10-5-6-11-17(16)23(2)20(22)14-9-15-21-24(3)18-12-7-8-13-19(18)25(21)4/h5-15H,1-4H3/q+1
InChIKeyVTDHCMDKNGGHOT-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.44
Rot. Bonds2

About 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole

2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole (PubChem CID 14496513) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole.

Molecular Properties

Compound Name2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
PubChem CID14496513
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC Name2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
SMILESCN1C(=C/C=C/c2n(C)c3ccccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C21H23N4/c1-22-16-10-5-6-11-17(16)23(2)20(22)14-9-15-21-24(3)18-12-7-8-13-19(18)25(21)4/h5-15H,1-4H3/q+1
InChIKeyVTDHCMDKNGGHOT-UHFFFAOYSA-N
XLogP3.44
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole 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

1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
CID 126476200
1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole
CID 22895903
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 20748250
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 59957800
3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 22895915
2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate
CID 42917136
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole?
The IUPAC name of 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole (CID 14496513) is 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole.
What is the SMILES notation for 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole?
The canonical SMILES for 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole is CN1C(=C/C=C/c2n(C)c3ccccc3[n+]2C)N(C)c2ccccc21.
What is the InChIKey of 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole?
The InChIKey is VTDHCMDKNGGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4/c1-22-16-10-5-6-11-17(16)23(2)20(22)14-9-15-21-24(3)18-12-7-8-13-19(18)25(21)4/h5-15H,1-4H3/q+1.
What are the key properties of 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole?
2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole has a molecular weight of 331.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole is sourced from PubChem (CID 14496513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).