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CID 51603068

PubChem CID
51603068
Structure
CID 51603068_small.png
Molecular Formula
Status
Non-live
Molecular Weight
402.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51603068.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[(2-piperazin-4-ium-1-ylethylamino)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

2.1.2 InChI

InChI=1S/C20H27N5O2S/c1-14(2)15-3-5-16(6-4-15)25-19(27)17(18(26)23-20(25)28)13-22-9-12-24-10-7-21-8-11-24/h3-6,13-14,21-22H,7-12H2,1-2H3,(H,23,26,28)/p+1/b17-13+

2.1.3 InChIKey

XKXKUXQAQXSAEV-GHRIWEEISA-O

2.1.4 SMILES

CC(C)C1=CC=C(C=C1)N2C(=O)/C(=C/NCCN3CC[NH2+]CC3)/C(=O)NC2=S

2.2 Molecular Formula

C20H28N5O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
402.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
402.19637133 g/mol
Property Name
Monoisotopic Mass
Property Value
402.19637133 g/mol
Property Name
Topological Polar Surface Area
Property Value
113A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
622
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