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CID 17838830

PubChem CID
17838830
Structure
CID 17838830_small.png
Molecular Formula
Status
Non-live
Molecular Weight
3037.8 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 17838830.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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/5C19H21N3O.10C4H6O6/c5*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;10*5-1(3(7)8)2(6)4(9)10/h5*5-10,12H,11H2,1-4H3;10*1-2,5-6H,(H,7,8)(H,9,10)

2.1.3 InChIKey

JTYOXVKYBAGHFX-UHFFFAOYSA-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.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.CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O

2.2 Molecular Formula

C135H165N15O65

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
3037.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
40
Property Name
Hydrogen Bond Acceptor Count
Property Value
70
Property Name
Rotatable Bond Count
Property Value
45
Property Name
Exact Mass
Property Value
3037.0100454 g/mol
Property Name
Monoisotopic Mass
Property Value
3036.0066906 g/mol
Property Name
Topological Polar Surface Area
Property Value
1340 A^2
Property Name
Heavy Atom Count
Property Value
215
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
551
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
20
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
15
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS