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CID 51617348

PubChem CID
51617348
Structure
CID 51617348_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.0 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51617348.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

2.1.2 InChI

InChI=1S/C23H37ClN2O2/c1-18-12-22(14-23(2,3)13-18)28-17-21(27)16-26-10-8-25(9-11-26)15-19-4-6-20(24)7-5-19/h4-7,18,21-22,27H,8-17H2,1-3H3/p+1/t18-,21+,22-/m0/s1

2.1.3 InChIKey

XXQPFLGJWKRVOP-BWAGFHJFSA-O

2.1.4 SMILES

C[C@H]1C[C@@H](CC(C1)(C)C)OC[C@@H](CN2CC[NH+](CC2)CC3=CC=C(C=C3)Cl)O

2.2 Molecular Formula

C23H38ClN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.0 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
409.2621812 g/mol
Property Name
Monoisotopic Mass
Property Value
409.2621812 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
460
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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