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113863-88-0 | Butanedioic acid, compd. with 1,1'-[cis-1,4-cyclohexanediylbis(methylene)]bis[1H-imidazole] (1:1) (9CI)
CAS No: 113863-88-0 Catalog No: AG0009YC MDL No:
Product Description
Catalog Number:
AG0009YC
Chemical Name:
Butanedioic acid, compd. with 1,1'-[cis-1,4-cyclohexanediylbis(methylene)]bis[1H-imidazole] (1:1) (9CI)
CAS Number:
113863-88-0
Molecular Formula:
C18H26N4O4
Molecular Weight:
362.4234
IUPAC Name:
butanedioic acid;1-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
InChI:
InChI=1S/C14H20N4.C4H6O4/c1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;5-3(6)1-2-4(7)8/h5-8,11-14H,1-4,9-10H2;1-2H2,(H,5,6)(H,7,8)
InChI Key:
QAEBZMWFFBUNPW-UHFFFAOYSA-N
SMILES:
c1ncn(c1)CC1CCC(CC1)Cn1cncc1.OC(=O)CCC(=O)O
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.195g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
362.43g/mol
Monoisotopic Mass:
362.195g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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