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CID 28334999

PubChem CID
28334999
Structure
CID 28334999_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28334999.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-(3,4-dimethylphenyl)azanium

2.1.2 InChI

InChI=1S/C19H22N2O/c1-14-7-8-18(11-15(14)2)20-12-19(22)21-10-9-16-5-3-4-6-17(16)13-21/h3-8,11,20H,9-10,12-13H2,1-2H3/p+1

2.1.3 InChIKey

PSEXRDJMHSTBLX-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)[NH2+]CC(=O)N2CCC3=CC=CC=C3C2)C

2.2 Molecular Formula

C19H23N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
295.181038361 g/mol
Property Name
Monoisotopic Mass
Property Value
295.181038361 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.9 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
384
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
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