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94159-98-5 | BIS[[2-HEPTADECYL-4,5-DIHYDRO-4-[[(1-OXOOCTADECYL)OXY]METHYL]-4-OXAZOLYL]METHYL] OXALATE
CAS No: 94159-98-5 Catalog No: AG006PW3 MDL No:
Product Description
Catalog Number:
AG006PW3
Chemical Name:
BIS[[2-HEPTADECYL-4,5-DIHYDRO-4-[[(1-OXOOCTADECYL)OXY]METHYL]-4-OXAZOLYL]METHYL] OXALATE
CAS Number:
94159-98-5
Molecular Formula:
C82H152N2O10
Molecular Weight:
1326.0917
IUPAC Name:
bis[[2-heptadecyl-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl] oxalate
InChI:
InChI=1S/C82H152N2O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75-83-81(69-89-75,71-91-77(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-93-79(87)80(88)94-74-82(72-92-78(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-90-76(84-82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h5-74H2,1-4H3
InChI Key:
KURFMYYOHDXINF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCC)COC(=N1)CCCCCCCCCCCCCCCCC
EC Number:
303-281-0
Properties
Complexity:
1700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1325.145g/mol
Formal Charge:
0
Heavy Atom Count:
94
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1326.122g/mol
Monoisotopic Mass:
1325.145g/mol
Rotatable Bond Count:
77
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
32.7
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