Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt

Base Information

• Chemical Name: Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt
• CAS No.: 116-95-0
• Molecular Formula: C27H31N2NaO6S2
• Molecular Weight: 544.68
• Hs Code.: 29299090
• European Community (EC) Number: 204-165-1
• ChEMBL ID: CHEMBL4302218
• DSSTox Substance ID: DTXSID8047008
• Mol file: 116-95-0.mol

Synonyms:116-95-0;Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt;Acid Blue;Alphazurine G;Xylene Blue;Azure Blue VX;Sulfan Blue parent;Brilliant Acid Blue;CHEMBL4302218;DTXSID8047008;AKOS015916398;P0597

Chemical Property of Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt

Chemical Property:

• PSA: 137.41000
• LogP: 5.92380
• Water Solubility.: Soluble in water
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 544.17017909
• Heavy Atom Count: 37
• Complexity: 1050

Purity/Quality:

98%,99%, ^*data from raw suppliers

Acid Blue 1 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]