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85204-56-4 | Dimethyl(4-((4-(dimethylamino)phenyl)benzylidene)-2,5-cyclohexadien-1-ylidene)ammonium methyl sulphate
CAS No: 85204-56-4 Catalog No: AG004MFY MDL No:
Product Description
Catalog Number:
AG004MFY
Chemical Name:
Dimethyl(4-((4-(dimethylamino)phenyl)benzylidene)-2,5-cyclohexadien-1-ylidene)ammonium methyl sulphate
CAS Number:
85204-56-4
Molecular Formula:
C24H28N2O4S
Molecular Weight:
440.5551
IUPAC Name:
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;methyl sulfate
InChI:
InChI=1S/C23H25N2.CH4O4S/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;1-5-6(2,3)4/h5-17H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
JLZJDZMSDBANMM-UHFFFAOYSA-M
SMILES:
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C.COS(=O)(=O)[O-]
EC Number:
286-343-9
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.177g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.558g/mol
Monoisotopic Mass:
440.177g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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