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820216-68-0

820216-68-0 | Benzoic acid, 3,5-bis[[3,5-bis(octyloxy)benzoyl]amino]-4-methyl-

CAS No: 820216-68-0 Catalog No: AG0053P0 MDL No:

Product Description

Catalog Number:
AG0053P0
Chemical Name:
Benzoic acid, 3,5-bis[[3,5-bis(octyloxy)benzoyl]amino]-4-methyl-
CAS Number:
820216-68-0
Molecular Formula:
C54H82N2O8
Molecular Weight:
887.2375
IUPAC Name:
3,5-bis[(3,5-dioctoxybenzoyl)amino]-4-methylbenzoic acid
InChI:
InChI=1S/C54H82N2O8/c1-6-10-14-18-22-26-30-61-46-34-43(35-47(40-46)62-31-27-23-19-15-11-7-2)52(57)55-50-38-45(54(59)60)39-51(42(50)5)56-53(58)44-36-48(63-32-28-24-20-16-12-8-3)41-49(37-44)64-33-29-25-21-17-13-9-4/h34-41H,6-33H2,1-5H3,(H,55,57)(H,56,58)(H,59,60)
InChI Key:
JULSZSGZAUCSOL-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1cc(OCCCCCCCC)cc(c1)C(=O)Nc1cc(cc(c1C)NC(=O)c1cc(OCCCCCCCC)cc(c1)OCCCCCCCC)C(=O)O

Properties

Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
886.607g/mol
Formal Charge:
0
Heavy Atom Count:
64  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
887.256g/mol
Monoisotopic Mass:
886.607g/mol
Rotatable Bond Count:
37  
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
17  

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