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40405-71-8 | 1-butyl-4-[4-(octyloxy)phenyl]-1h-imidazole 2,3-dihydroxybutanedioate(1:1)
CAS No: 40405-71-8 Catalog No: AG00730C MDL No:
Product Description
Catalog Number:
AG00730C
Chemical Name:
1-butyl-4-[4-(octyloxy)phenyl]-1h-imidazole 2,3-dihydroxybutanedioate(1:1)
CAS Number:
40405-71-8
Molecular Formula:
C25H38N2O7
Molecular Weight:
478.5784
IUPAC Name:
1-butyl-4-(4-octoxyphenyl)imidazole;(2R,3R)-2,3-dihydroxybutanedioic acid
InChI:
InChI=1S/C21H32N2O.C4H6O6/c1-3-5-7-8-9-10-16-24-20-13-11-19(12-14-20)21-17-23(18-22-21)15-6-4-2;5-1(3(7)8)2(6)4(9)10/h11-14,17-18H,3-10,15-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChI Key:
ZKOQPSMUXHRRHE-LREBCSMRSA-N
SMILES:
OC(=O)C(C(C(=O)O)O)O.CCCCCCCCOc1ccc(cc1)c1ncn(c1)CCCC
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
478.268g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
478.586g/mol
Monoisotopic Mass:
478.268g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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