(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate

C27H24ClF9N4O8S2 — CID 10963866

IUPAC(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate
SMILESCCN1/C(=C/C(F)=C(F)/C(F)=C\c2n(CC)c3cc(S(=O)(=O)C(F)(F)F)ccc3[n+]2C)N(C)c2ccc(S(=O)(=O)C(F)(F)F)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H24F9N4O4S2.ClHO4/c1-5-39-21-11-15(45(41,42)26(31,32)33)7-9-19(21)37(3)23(39)13-17(28)25(30)18(29)14-24-38(4)20-10-8-16(12-22(20)40(24)6-2)46(43,44)27(34,35)36;2-1(3,4)5/h7-14H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCRZINEGLHSBAAH-UHFFFAOYSA-M
MW803.08 g/mol
LogP1.60
Rot. Bonds7

About (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate

(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate (PubChem CID 10963866) has the molecular formula C27H24ClF9N4O8S2 and a molecular weight of 803.08 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate
PubChem CID10963866
Molecular FormulaC27H24ClF9N4O8S2
Molecular Weight803.08 g/mol
Exact Mass802.06
IUPAC Name(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate
SMILESCCN1/C(=C/C(F)=C(F)/C(F)=C\c2n(CC)c3cc(S(=O)(=O)C(F)(F)F)ccc3[n+]2C)N(C)c2ccc(S(=O)(=O)C(F)(F)F)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H24F9N4O4S2.ClHO4/c1-5-39-21-11-15(45(41,42)26(31,32)33)7-9-19(21)37(3)23(39)13-17(28)25(30)18(29)14-24-38(4)20-10-8-16(12-22(20)40(24)6-2)46(43,44)27(34,35)36;2-1(3,4)5/h7-14H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCRZINEGLHSBAAH-UHFFFAOYSA-M
XLogP1.60
TPSA175.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 3553469
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
2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole
CID 72740551
2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
CID 178184549
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
(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3134991
1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 2835803
3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 59968266
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
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
9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
CID 22603577
3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 20587236

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate?
The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate (CID 10963866) is (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate.
What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate?
The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate is CCN1/C(=C/C(F)=C(F)/C(F)=C\c2n(CC)c3cc(S(=O)(=O)C(F)(F)F)ccc3[n+]2C)N(C)c2ccc(S(=O)(=O)C(F)(F)F)cc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate?
The InChIKey is CRZINEGLHSBAAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F9N4O4S2.ClHO4/c1-5-39-21-11-15(45(41,42)26(31,32)33)7-9-19(21)37(3)23(39)13-17(28)25(30)18(29)14-24-38(4)20-10-8-16(12-22(20)40(24)6-2)46(43,44)27(34,35)36;2-1(3,4)5/h7-14H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate?
(2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate has a molecular weight of 803.08 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(2E,4E)-5-[3-ethyl-1-methyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium-2-yl]-2,3,4-trifluoropenta-2,4-dienylidene]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole perchlorate is sourced from PubChem (CID 10963866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).