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CID 20245566

PubChem CID
20245566
Structure
CID 20245566_small.png
Molecular Formula
Status
Non-live
Molecular Weight
468.9 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20245566.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;5-O-ethyl 3-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2.1.2 InChI

InChI=1S/C20H25ClN2O5.C2H4O2/c1-4-28-20(25)16-12(2)23-15(11-27-10-9-22)18(19(24)26-3)17(16)13-7-5-6-8-14(13)21;1-2(3)4/h5-8,17,23H,4,9-11,22H2,1-3H3;1H3,(H,3,4)

2.1.3 InChIKey

RPIZAKQGLSNGNV-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)COCCN)C.CC(=O)O

2.2 Molecular Formula

C22H29ClN2O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
468.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
468.1663290 g/mol
Property Name
Monoisotopic Mass
Property Value
468.1663290 g/mol
Property Name
Topological Polar Surface Area
Property Value
137A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
678
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
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS