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CID 23497851

PubChem CID
23497851
Structure
CID 23497851_small.png
Molecular Formula
Status
Non-live
Molecular Weight
403.6 g/mol
Dates
  • Create:
    2007-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23497851.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;methoxymethane;phenol

2.1.2 InChI

InChI=1S/C16H25NO2.C6H6O.C2H6O/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;7-6-4-2-1-3-5-6;1-3-2/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1-5,7H;1-2H3

2.1.3 InChIKey

JBWQNYSSOSZBAN-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.COC.C1=CC=C(C=C1)O

2.2 Molecular Formula

C24H37NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
403.27225866 g/mol
Property Name
Monoisotopic Mass
Property Value
403.27225866 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.2A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
331
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
2
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