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CID 67591761

PubChem CID
67591761
Structure
CID 67591761_small.png
Molecular Formula
Status
Non-live
Molecular Weight
843.0 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67591761.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzene;(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

2.1.2 InChI

InChI=1S/2C19H21N3O.C6H6.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-2-4-6-5-3-1;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-6H;1-2,5-6H,(H,7,8)(H,9,10)/t;;;1-,2-/m...1/s1

2.1.3 InChIKey

KPXCERZEDDUPQH-BAMHDAEBSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C1=CC=CC=C1.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Molecular Formula

C48H54N6O8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
843.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
842.40031270 g/mol
Property Name
Monoisotopic Mass
Property Value
842.40031270 g/mol
Property Name
Topological Polar Surface Area
Property Value
190 A^2
Property Name
Heavy Atom Count
Property Value
62
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
566
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS