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87653-29-0 | Urea, N-octadecyl-N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-
CAS No: 87653-29-0 Catalog No: AG004HIM MDL No:
Product Description
Catalog Number:
AG004HIM
Chemical Name:
Urea, N-octadecyl-N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-
CAS Number:
87653-29-0
Molecular Formula:
C33H54N4O2
Molecular Weight:
538.8075
IUPAC Name:
1-octadecyl-3-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]urea
InChI:
InChI=1S/C33H54N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-33(39)35-28-21-22-29-37-32(38)26-25-31(36-37)30-23-18-17-19-24-30/h17-19,23-26H,2-16,20-22,27-29H2,1H3,(H2,34,35,39)
InChI Key:
JNYKOPJHZGLGCE-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCNC(=O)NCCCCn1nc(ccc1=O)c1ccccc1
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
538.425g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
538.821g/mol
Monoisotopic Mass:
538.425g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.1
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