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23313-92-0 | 1H-Benzimidazolium, 2-[3-[1,3-diethyl-1,3-dihydro-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1,3-diethyl-5-(trifluoromethyl)-
CAS No: 23313-92-0 Catalog No: AG002MV3 MDL No:
Product Description
Catalog Number:
AG002MV3
Chemical Name:
1H-Benzimidazolium, 2-[3-[1,3-diethyl-1,3-dihydro-5-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1,3-diethyl-5-(trifluoromethyl)-
CAS Number:
23313-92-0
Molecular Formula:
C27H31F6N4+
Molecular Weight:
525.5523
IUPAC Name:
(2E)-2-[(E)-3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole
InChI:
InChI=1S/C27H29F6N4/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/q+1
InChI Key:
YDTSDZYAUXWEEV-UHFFFAOYSA-N
SMILES:
CCn1c(=CC=CC2N(CC)c3c([NH+]2CC)ccc(c3)C(F)(F)F)n(c2c1cc(cc2)C(F)(F)F)CC
EC Number:
245-580-8
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
523.23g/mol
Formal Charge:
1
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
523.547g/mol
Monoisotopic Mass:
523.23g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
15.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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