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101237-16-5 | 2,1,3-Benzoxadiazol-4-amine, N-hexadecyl-7-nitro-
CAS No: 101237-16-5 Catalog No: AG00040E MDL No:
Product Description
Catalog Number:
AG00040E
Chemical Name:
2,1,3-Benzoxadiazol-4-amine, N-hexadecyl-7-nitro-
CAS Number:
101237-16-5
Molecular Formula:
C22H36N4O3
Molecular Weight:
404.5462
IUPAC Name:
N-hexadecyl-4-nitro-2,1,3-benzoxadiazol-7-amine
InChI:
InChI=1S/C22H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(26(27)28)22-21(19)24-29-25-22/h16-17,23H,2-15,18H2,1H3
InChI Key:
LUFVRSBIQWUQBO-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-]
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.279g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.555g/mol
Monoisotopic Mass:
404.279g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
96.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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