1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole

C25H31N4+ — CID 22895903

IUPAC1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole
SMILESCc1cc2c(cc1C)N(C)C(=C/C=C/c1n(C)c3cc(C)c(C)cc3[n+]1C)N2C
InChIInChI=1S/C25H31N4/c1-16-12-20-21(13-17(16)2)27(6)24(26(20)5)10-9-11-25-28(7)22-14-18(3)19(4)15-23(22)29(25)8/h9-15H,1-8H3/q+1
InChIKeyVMMBEGFMVYUVSR-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.68
Rot. Bonds2

About 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole

1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole (PubChem CID 22895903) has the molecular formula C25H31N4+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole.

Molecular Properties

Compound Name1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole
PubChem CID22895903
Molecular FormulaC25H31N4+
Molecular Weight387.55 g/mol
Exact Mass387.25
IUPAC Name1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole
SMILESCc1cc2c(cc1C)N(C)C(=C/C=C/c1n(C)c3cc(C)c(C)cc3[n+]1C)N2C
InChIInChI=1S/C25H31N4/c1-16-12-20-21(13-17(16)2)27(6)24(26(20)5)10-9-11-25-28(7)22-14-18(3)19(4)15-23(22)29(25)8/h9-15H,1-8H3/q+1
InChIKeyVMMBEGFMVYUVSR-UHFFFAOYSA-N
XLogP4.68
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.68
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 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole 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

2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
CID 14496513
(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
CID 25066244
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride
CID 129069446
3-[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 59098828
3-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 72516505
(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
CID 126476200
4-[1-[5,6-dichloro-2-[3-[5,6-dichloro-1-methyl-3-[1-(4-sulfonatophenyl)ethenyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]ethenyl]benzenesulfonate
CID 59044465
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
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
3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 22895920
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

Frequently Asked Questions

What is the IUPAC name of 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole?
The IUPAC name of 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole (CID 22895903) is 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole.
What is the SMILES notation for 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole?
The canonical SMILES for 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole is Cc1cc2c(cc1C)N(C)C(=C/C=C/c1n(C)c3cc(C)c(C)cc3[n+]1C)N2C.
What is the InChIKey of 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole?
The InChIKey is VMMBEGFMVYUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N4/c1-16-12-20-21(13-17(16)2)27(6)24(26(20)5)10-9-11-25-28(7)22-14-18(3)19(4)15-23(22)29(25)8/h9-15H,1-8H3/q+1.
What are the key properties of 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole?
1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole has a molecular weight of 387.55 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetramethyl-2-[(E)-3-(1,3,5,6-tetramethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]benzimidazole is sourced from PubChem (CID 22895903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).