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CID 29784832

PubChem CID
29784832
Structure
CID 29784832_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29784832.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-tert-butylcyclohexyl)-[2-(4-methoxyphenyl)ethyl]azanium

2.1.2 InChI

InChI=1S/C19H31NO/c1-19(2,3)16-7-9-17(10-8-16)20-14-13-15-5-11-18(21-4)12-6-15/h5-6,11-12,16-17,20H,7-10,13-14H2,1-4H3/p+1

2.1.3 InChIKey

XIJNDFCISSXYAM-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)(C)C1CCC(CC1)[NH2+]CCC2=CC=C(C=C2)OC

2.2 Molecular Formula

C19H32NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.5 g/mol
Property Name
XLogP3-AA
Property Value
5
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
6
Property Name
Exact Mass
Property Value
290.248389644 g/mol
Property Name
Monoisotopic Mass
Property Value
290.248389644 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
280
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