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CID 45026329

PubChem CID
45026329
Structure
CID 45026329_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.8 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45026329.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-benzyl-2,6-dimethylquinolin-4-amine;molecular hydrogen;hydrochloride

2.1.2 InChI

InChI=1S/C18H18N2.ClH.H2/c1-13-8-9-17-16(10-13)18(11-14(2)20-17)19-12-15-6-4-3-5-7-15;;/h3-11H,12H2,1-2H3,(H,19,20);2*1H

2.1.3 InChIKey

QLHUKJQPWWADMS-UHFFFAOYSA-N

2.1.4 SMILES

[HH].CC1=CC2=C(C=C(N=C2C=C1)C)NCC3=CC=CC=C3.Cl

2.2 Molecular Formula

C18H21ClN2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
300.1393264 g/mol
Property Name
Monoisotopic Mass
Property Value
300.1393264 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.9 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
298
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS