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CID 40471022

PubChem CID
40471022
Structure
CID 40471022_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40471022.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-2-oxoazepan-3-yl]-(4-phenylcyclohexyl)azanium

2.1.2 InChI

InChI=1S/C18H26N2O/c21-18-17(8-4-5-13-19-18)20-16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-3,6-7,15-17,20H,4-5,8-13H2,(H,19,21)/p+1/t15?,16?,17-/m0/s1

2.1.3 InChIKey

RREHWQZQQPUIRS-JCYILVPMSA-O

2.1.4 SMILES

C1CCNC(=O)[C@H](C1)[NH2+]C2CCC(CC2)C3=CC=CC=C3

2.2 Molecular Formula

C18H27N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
287.212338489 g/mol
Property Name
Monoisotopic Mass
Property Value
287.212338489 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
330
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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