2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide

C27H29F6IN4 — CID 178184549

IUPAC2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
SMILESCCN1C(=CC=Cc2n(CC)c3cc(C(F)(F)F)ccc3[n+]2CC)N(CC)c2cc(C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C27H29F6N4.HI/c1-5-34-20-14-12-18(26(28,29)30)16-22(20)36(7-3)24(34)10-9-11-25-35(6-2)21-15-13-19(27(31,32)33)17-23(21)37(25)8-4;/h9-17H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCYDALYHNOUWBDW-UHFFFAOYSA-M
MW650.45 g/mol
LogP4.23
Rot. Bonds6

About 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide

2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide (PubChem CID 178184549) has the molecular formula C27H29F6IN4 and a molecular weight of 650.45 g/mol. Its IUPAC name is 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide.

Molecular Properties

Compound Name2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
PubChem CID178184549
Molecular FormulaC27H29F6IN4
Molecular Weight650.45 g/mol
Exact Mass650.13
IUPAC Name2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
SMILESCCN1C(=CC=Cc2n(CC)c3cc(C(F)(F)F)ccc3[n+]2CC)N(CC)c2cc(C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C27H29F6N4.HI/c1-5-34-20-14-12-18(26(28,29)30)16-22(20)36(7-3)24(34)10-9-11-25-35(6-2)21-15-13-19(27(31,32)33)17-23(21)37(25)8-4;/h9-17H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCYDALYHNOUWBDW-UHFFFAOYSA-M
XLogP4.23
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide?
The IUPAC name of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide (CID 178184549) is 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide.
What is the SMILES notation for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide?
The canonical SMILES for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide is CCN1C(=CC=Cc2n(CC)c3cc(C(F)(F)F)ccc3[n+]2CC)N(CC)c2cc(C(F)(F)F)ccc21.[I-].
What is the InChIKey of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide?
The InChIKey is CYDALYHNOUWBDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29F6N4.HI/c1-5-34-20-14-12-18(26(28,29)30)16-22(20)36(7-3)24(34)10-9-11-25-35(6-2)21-15-13-19(27(31,32)33)17-23(21)37(25)8-4;/h9-17H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide?
2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide has a molecular weight of 650.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide is sourced from PubChem (CID 178184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).