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87169-26-4 | Thiocyanic acid, 3,5-dimethyl-4-[(1-oxohexadecyl)amino]phenyl ester
CAS No: 87169-26-4 Catalog No: AG004KDP MDL No:
Product Description
Catalog Number:
AG004KDP
Chemical Name:
Thiocyanic acid, 3,5-dimethyl-4-[(1-oxohexadecyl)amino]phenyl ester
CAS Number:
87169-26-4
Molecular Formula:
C25H40N2OS
Molecular Weight:
416.6629
IUPAC Name:
[4-(hexadecanoylamino)-3,5-dimethylphenyl] thiocyanate
InChI:
InChI=1S/C25H40N2OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-25-21(2)18-23(29-20-26)19-22(25)3/h18-19H,4-17H2,1-3H3,(H,27,28)
InChI Key:
XPFVBPQYYQSDQN-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)Nc1c(C)cc(cc1C)SC#N
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.286g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
416.668g/mol
Monoisotopic Mass:
416.286g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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