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113844-49-8 | Pyrimidine, 2-(heptylthio)-5-[4-(octyloxy)phenyl]-
CAS No: 113844-49-8 Catalog No: AG0009V3 MDL No:
Product Description
Catalog Number:
AG0009V3
Chemical Name:
Pyrimidine, 2-(heptylthio)-5-[4-(octyloxy)phenyl]-
CAS Number:
113844-49-8
Molecular Formula:
C25H38N2OS
Molecular Weight:
414.6470
IUPAC Name:
2-heptylsulfanyl-5-(4-octoxyphenyl)pyrimidine
InChI:
InChI=1S/C25H38N2OS/c1-3-5-7-9-10-12-18-28-24-16-14-22(15-17-24)23-20-26-25(27-21-23)29-19-13-11-8-6-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChI Key:
OHNNPCKCUVSEJY-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)c1cnc(nc1)SCCCCCCC
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.27g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.652g/mol
Monoisotopic Mass:
414.27g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
60.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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