An official website of the United States government

CID 42347404

PubChem CID
42347404
Structure
CID 42347404_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42347404.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-[[1-(2-chloroprop-2-enyl)-6,7-dimethoxy-2-oxoquinolin-3-yl]methyl]piperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C21H26ClN3O4/c1-13(22)10-25-17-9-19(29-3)18(28-2)8-15(17)7-16(21(25)27)12-24-6-4-5-14(11-24)20(23)26/h7-9,14H,1,4-6,10-12H2,2-3H3,(H2,23,26)/p+1/t14-/m0/s1

2.1.3 InChIKey

HMABOOZGFYVVPU-AWEZNQCLSA-O

2.1.4 SMILES

COC1=C(C=C2C(=C1)C=C(C(=O)N2CC(=C)Cl)C[NH+]3CCC[C@@H](C3)C(=O)N)OC

2.2 Molecular Formula

C21H27ClN3O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.9 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
420.1690090 g/mol
Property Name
Monoisotopic Mass
Property Value
420.1690090 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
683
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS