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CID 28335007

PubChem CID
28335007
Structure
CID 28335007_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28335007.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-methoxyphenyl)azanium

2.1.2 InChI

InChI=1S/C18H20N2O2/c1-22-17-8-4-7-16(11-17)19-12-18(21)20-10-9-14-5-2-3-6-15(14)13-20/h2-8,11,19H,9-10,12-13H2,1H3/p+1

2.1.3 InChIKey

QHLMHLJAYYRNAB-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC=CC(=C1)[NH2+]CC(=O)N2CCC3=CC=CC=C3C2

2.2 Molecular Formula

C18H21N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
297.160302917 g/mol
Property Name
Monoisotopic Mass
Property Value
297.160302917 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.2 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
374
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