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CID 42192437

PubChem CID
42192437
Structure
CID 42192437_small.png
Molecular Formula
Status
Non-live
Molecular Weight
330.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42192437.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-methyl-[(3R)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]azanium

2.1.2 InChI

InChI=1S/C18H23N3OS/c1-14-19-17(13-23-14)18(22)21-10-6-9-16(12-21)20(2)11-15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12H2,1-2H3/p+1/t16-/m1/s1

2.1.3 InChIKey

ZMZLCJBUJLENQM-MRXNPFEDSA-O

2.1.4 SMILES

CC1=NC(=CS1)C(=O)N2CCC[C@H](C2)[NH+](C)CC3=CC=CC=C3

2.2 Molecular Formula

C18H24N3OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
330.5 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
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
330.16400857 g/mol
Property Name
Monoisotopic Mass
Property Value
330.16400857 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.9 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
400
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