3,3'-Bis(4-sulfobutyl)-5,5'-diphenyl-9-ethyloxacarbocyanine betaine sodium salt

Base Information

• Chemical Name: 3,3'-Bis(4-sulfobutyl)-5,5'-diphenyl-9-ethyloxacarbocyanine betaine sodium salt
• CAS No.: 35501-76-9
• Molecular Formula: C39H40 N2 O8 S2 . Na
• Molecular Weight: 750.86
• European Community (EC) Number: 631-539-5
• Mol file: 35501-76-9.mol

Synonyms:3,3'-BIS(4-SULFOBUTYL)-5,5'-DIPHENYL-9-ETHYLOXACARBOCYANINE BETAINE SODIUM SALT;35501-76-9

Chemical Property of 3,3'-Bis(4-sulfobutyl)-5,5'-diphenyl-9-ethyloxacarbocyanine betaine sodium salt

Chemical Property:

• Melting Point: 275 °C (dec.)(lit.)
• PSA: 166.25000
• LogP: 8.96960
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 750.20455284
• Heavy Atom Count: 52
• Complexity: 1260

Purity/Quality:

98%min ^*data from raw suppliers

3,3'-BIS(4-SULFOBUTYL)-5,5'-DIPHENYL-9-ETHYLOXACARBOCYANINE BETAINE SODIUM SALT 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)[O-].[Na+]
• Isomeric SMILES: CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])/C=C\4/N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)[O-].[Na+]