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CID 44405093

PubChem CID
44405093
Structure
CID 44405093_small.png
Molecular Formula
Status
Non-live
Molecular Weight
346.9 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44405093.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(6-methoxynaphthalen-1-yl)propyl]-4,4-dimethylpiperidine;chloride

2.1.2 InChI

InChI=1S/C21H29NO.ClH/c1-21(2)11-14-22(15-12-21)13-5-8-17-6-4-7-18-16-19(23-3)9-10-20(17)18;/h4,6-7,9-10,16H,5,8,11-15H2,1-3H3;1H/p-1

2.1.3 InChIKey

LNVWJOOKIQHCSE-UHFFFAOYSA-M

2.1.4 SMILES

Isomeric SMILES
CC1(CCN(CC1)CCCC2=CC=CC3=C2C=CC(=C3)OC)C.[Cl-]

2.2 Molecular Formula

C21H29ClNO-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
346.1937672 g/mol
Property Name
Monoisotopic Mass
Property Value
346.1937672 g/mol
Property Name
Topological Polar Surface Area
Property Value
12.5A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
357
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS