1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

C23H26N3+ — CID 20594921

IUPAC1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
SMILESCN1/C(=C/C=C/c2n(C)c3ccccc3[n+]2C)C(C)(C)c2ccccc21
InChIInChI=1S/C23H26N3/c1-23(2)17-11-6-7-12-18(17)24(3)21(23)15-10-16-22-25(4)19-13-8-9-14-20(19)26(22)5/h6-16H,1-5H3/q+1
InChIKeyWXGIUUDSNPKRMV-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.33
Rot. Bonds2

About 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (PubChem CID 20594921) has the molecular formula C23H26N3+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
PubChem CID20594921
Molecular FormulaC23H26N3+
Molecular Weight344.48 g/mol
Exact Mass344.21
IUPAC Name1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
SMILESCN1/C(=C/C=C/c2n(C)c3ccccc3[n+]2C)C(C)(C)c2ccccc21
InChIInChI=1S/C23H26N3/c1-23(2)17-11-6-7-12-18(17)24(3)21(23)15-10-16-22-25(4)19-13-8-9-14-20(19)26(22)5/h6-16H,1-5H3/q+1
InChIKeyWXGIUUDSNPKRMV-UHFFFAOYSA-N
XLogP4.33
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
CID 14496513
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 154853334
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 2859122
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
3,3,7-trimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]pyrrolo[2,3-b]pyridin-7-ium
CID 90145610
(E,2E)-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 177394036
2-[1-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium-3-yl]ethanol
CID 15154449
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (CID 20594921) is 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is CN1/C(=C/C=C/c2n(C)c3ccccc3[n+]2C)C(C)(C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?
The InChIKey is WXGIUUDSNPKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3/c1-23(2)17-11-6-7-12-18(17)24(3)21(23)15-10-16-22-25(4)19-13-8-9-14-20(19)26(22)5/h6-16H,1-5H3/q+1.
What are the key properties of 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium has a molecular weight of 344.48 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is sourced from PubChem (CID 20594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).