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113538-93-5 | 2,4,6-Heptatrienoic acid, 2-cyano-7-[4-(dodecylmethylamino)phenyl]-
CAS No: 113538-93-5 Catalog No: AG0008XY MDL No:
Product Description
Catalog Number:
AG0008XY
Chemical Name:
2,4,6-Heptatrienoic acid, 2-cyano-7-[4-(dodecylmethylamino)phenyl]-
CAS Number:
113538-93-5
Molecular Formula:
C27H38N2O2
Molecular Weight:
422.6028
IUPAC Name:
2-cyano-7-[4-[dodecyl(methyl)amino]phenyl]hepta-2,4,6-trienoic acid
InChI:
InChI=1S/C27H38N2O2/c1-3-4-5-6-7-8-9-10-11-15-22-29(2)26-20-18-24(19-21-26)16-13-12-14-17-25(23-28)27(30)31/h12-14,16-21H,3-11,15,22H2,1-2H3,(H,30,31)
InChI Key:
YFFYPVXBGKJOIS-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCN(c1ccc(cc1)C=CC=CC=C(C(=O)O)C#N)C
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.293g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
422.613g/mol
Monoisotopic Mass:
422.293g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
8.8
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