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Home > Nitro Compounds > 114539-16-1
114539-16-1 | Octadecanamide, N-[2-[4-(3-nitrophenyl)-1,3-butadiyn-1-yl]phenyl]-
CAS No: 114539-16-1 Catalog No: AG000ENN MDL No:
Product Description
Catalog Number:
AG000ENN
Chemical Name:
Octadecanamide, N-[2-[4-(3-nitrophenyl)-1,3-butadiyn-1-yl]phenyl]-
CAS Number:
114539-16-1
Molecular Formula:
C34H44N2O3
Molecular Weight:
528.7248
IUPAC Name:
N-[2-[4-(3-nitrophenyl)buta-1,3-diynyl]phenyl]octadecanamide
InChI:
InChI=1S/C34H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-34(37)35-33-27-20-19-25-31(33)24-18-17-22-30-23-21-26-32(29-30)36(38)39/h19-21,23,25-27,29H,2-16,28H2,1H3,(H,35,37)
InChI Key:
HQAXDKJPDHVSLE-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1C#CC#Cc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
821
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.335g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
528.737g/mol
Monoisotopic Mass:
528.335g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.8
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