Home Sulfos Benzenemethanaminium,N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt

Benzenemethanaminium,N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt

CAS No.:
6104-58-1
Catalog Number:
AG00IASS
Molecular Formula:
C47H48N3NaO7S2
Molecular Weight:
854.0197
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
In Stock USA
United States
$39
- +
25g
In Stock USA
United States
$58
- +
100g
In Stock USA
United States
$155
- +
Product Description
Catalog Number:
AG00IASS
Chemical Name:
Benzenemethanaminium,N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt
CAS Number:
6104-58-1
Molecular Formula:
C47H48N3NaO7S2
Molecular Weight:
854.0197
MDL Number:
MFCD00078482
IUPAC Name:
sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
InChI:
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
InChI Key:
RWVGQQGBQSJDQV-UHFFFAOYSA-M
SMILES:
CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
EC Number:
228-058-4
Properties
Complexity:
1610  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
853.283g/mol
Formal Charge:
0
Heavy Atom Count:
60  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
854.025g/mol
Monoisotopic Mass:
853.283g/mol
Rotatable Bond Count:
13  
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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Properties