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CID 26011091

PubChem CID
26011091
Structure
CID 26011091_small.png
Molecular Formula
Status
Non-live
Molecular Weight
481.1 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26011091.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-chlorophenyl)-2-[4-[(1'R,5'S)-spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbonyl]piperazin-1-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C23H30ClN3O2S2/c24-19-5-1-15(2-6-19)20(21(25)28)26-7-9-27(10-8-26)22(29)16-13-17-3-4-18(14-16)23(17)30-11-12-31-23/h1-2,5-6,16-18,20H,3-4,7-14H2,(H2,25,28)/p+1/t16?,17-,18+,20-/m0/s1

2.1.3 InChIKey

NFYYHBIXBVAGOM-DLZDZTESSA-O

2.1.4 SMILES

Isomeric SMILES
C1C[C@H]2CC(C[C@@H]1C23SCCS3)C(=O)N4CC[NH+](CC4)[C@@H](C5=CC=C(C=C5)Cl)C(=O)N

2.2 Molecular Formula

C23H31ClN3O2S2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
481.1 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
480.1546223 g/mol
Property Name
Monoisotopic Mass
Property Value
480.1546223 g/mol
Property Name
Topological Polar Surface Area
Property Value
118A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
672
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