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CID 5599014

PubChem CID
5599014
Structure
CID 5599014_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
435.6 g/mol
Dates
  • Create:
    2005-07-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5599014.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[[(1-benzylpiperidin-1-ium-4-yl)amino]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

2.1.2 InChI

InChI=1S/C24H26N4O2S/c1-17-7-5-6-10-21(17)28-23(30)20(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-8-3-2-4-9-18/h2-10,15,19,25H,11-14,16H2,1H3,(H,26,29,31)/p+1/b20-15+

2.1.3 InChIKey

HCGCEXDCZPJIKQ-HMMYKYKNSA-O

2.1.4 SMILES

CC1=CC=CC=C1N2C(=O)/C(=C/NC3CC[NH+](CC3)CC4=CC=CC=C4)/C(=O)NC2=S

2.2 Molecular Formula

C24H27N4O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.6 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
435.18547229 g/mol
Property Name
Monoisotopic Mass
Property Value
435.18547229 g/mol
Property Name
Topological Polar Surface Area
Property Value
98A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
710
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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