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100237-71-6 | Methanaminium, N-[4-[5-[4-(dimethylamino)phenyl]-1,5-diphenyl-2,4-pentadien-1-ylidene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS No: 100237-71-6 Catalog No: AG0001CD MDL No:
Product Description
Catalog Number:
AG0001CD
Chemical Name:
Methanaminium, N-[4-[5-[4-(dimethylamino)phenyl]-1,5-diphenyl-2,4-pentadien-1-ylidene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS Number:
100237-71-6
Molecular Formula:
C34H33F3N2O3S
Molecular Weight:
606.6976
IUPAC Name:
[4-[5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate
InChI:
InChI=1S/C33H33N2.CHF3O3S/c1-34(2)30-22-18-28(19-23-30)32(26-12-7-5-8-13-26)16-11-17-33(27-14-9-6-10-15-27)29-20-24-31(25-21-29)35(3)4;2-1(3,4)8(5,6)7/h5-25H,1-4H3;(H,5,6,7)/q+1;/p-1
InChI Key:
HTWLWPPAYNXDSQ-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C(F)(F)F.C[N+](=C1C=CC(=C(c2ccccc2)C=CC=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
606.216g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
606.704g/mol
Monoisotopic Mass:
606.216g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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