Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1)

Base Information

• Chemical Name: Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1)
• CAS No.: 60711-74-2
• Molecular Formula: C60H92N2O5S
• Molecular Weight: 953.4479
• DSSTox Substance ID: DTXSID9069423
• Mol file: 60711-74-2.mol

Synonyms:60711-74-2;4-Methylbenzenesulfonate;3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1);Benzoxazolium, 3-octadecyl-2-(3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propen-1-yl)-, 4-methylbenzenesulfonate (1:1);Benzoxazolium, 3-octadecyl-2-(3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl)-, salt with 4-methylbenzenesulfonic acid (1:1);DTXSID9069423;C53H85N2O2.C7H7O3S;C53-H85-N2-O2.C7-H7-O3-S;(2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl- 2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1)

Chemical Property of Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1)

Chemical Property:

• Refractive Index: 1.6510 (estimate)
• PSA: 100.67000
• Density: 0.9082 (rough estimate)
• LogP: 18.54590
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 36
• Exact Mass: 952.67269521
• Heavy Atom Count: 68
• Complexity: 1110

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

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