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CID 41284261

PubChem CID
41284261
Structure
CID 41284261_small.png
Molecular Formula
Status
Non-live
Molecular Weight
454.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41284261.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-phenylpiperazin-1-yl)-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

2.1.2 InChI

InChI=1S/C26H35N3O4/c1-31-23-16-20(17-24(32-2)25(23)33-3)18-27-11-7-8-21(19-27)26(30)29-14-12-28(13-15-29)22-9-5-4-6-10-22/h4-6,9-10,16-17,21H,7-8,11-15,18-19H2,1-3H3/p+1/t21-/m0/s1

2.1.3 InChIKey

QPZVFGVBNYSKDW-NRFANRHFSA-O

2.1.4 SMILES

COC1=CC(=CC(=C1OC)OC)C[NH+]2CCC[C@@H](C2)C(=O)N3CCN(CC3)C4=CC=CC=C4

2.2 Molecular Formula

C26H36N3O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.6 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
454.27058164 g/mol
Property Name
Monoisotopic Mass
Property Value
454.27058164 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
592
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