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CID 6568193

PubChem CID
6568193
Structure
CID 6568193_small.png
Molecular Formula
Status
Non-live
Molecular Weight
304.4 g/mol
Dates
  • Create:
    2006-05-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6568193.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-oxo-6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]azanium

2.1.2 InChI

InChI=1S/C17H25N3O2/c18-8-3-1-2-6-16(21)19-10-13-9-14(12-19)15-5-4-7-17(22)20(15)11-13/h4-5,7,13-14H,1-3,6,8-12,18H2/p+1/t13-,14+/m0/s1

2.1.3 InChIKey

MYBDPOHDPYQGSI-UONOGXRCSA-O

2.1.4 SMILES

C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C(=O)CCCCC[NH3+]

2.2 Molecular Formula

C17H26N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.4 g/mol
Property Name
XLogP3-AA
Property Value
0.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
304.20250208 g/mol
Property Name
Monoisotopic Mass
Property Value
304.20250208 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.3A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
512
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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