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116237-85-5 | Acetic acid, 2-[[5-(4-hexadecylphenyl)-2-pyrazinyl]oxy]-
CAS No: 116237-85-5 Catalog No: AG000C0V MDL No:
Product Description
Catalog Number:
AG000C0V
Chemical Name:
Acetic acid, 2-[[5-(4-hexadecylphenyl)-2-pyrazinyl]oxy]-
CAS Number:
116237-85-5
Molecular Formula:
C28H42N2O3
Molecular Weight:
454.6447
IUPAC Name:
2-[5-(4-hexadecylphenyl)pyrazin-2-yl]oxyacetic acid
InChI:
InChI=1S/C28H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)26-21-30-27(22-29-26)33-23-28(31)32/h17-22H,2-16,23H2,1H3,(H,31,32)
InChI Key:
BRSRNNAFIKJAPK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCc1ccc(cc1)c1ncc(nc1)OCC(=O)O
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.32g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.655g/mol
Monoisotopic Mass:
454.32g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
72.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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