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CID 42190238

PubChem CID
42190238
Structure
CID 42190238_small.png
Molecular Formula
Status
Non-live
Molecular Weight
358.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42190238.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dimethyl-N-[[7-(3-methylbut-2-enyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-yl]methyl]furan-3-carboxamide

2.1.2 InChI

InChI=1S/C19H27N5O2/c1-13(2)5-7-23-8-6-17-21-22-18(24(17)10-9-23)12-20-19(25)16-11-14(3)26-15(16)4/h5,11H,6-10,12H2,1-4H3,(H,20,25)/p+1

2.1.3 InChIKey

QYNYEBPCGOZRRI-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=C(O1)C)C(=O)NCC2=NN=C3N2CC[NH+](CC3)CC=C(C)C

2.2 Molecular Formula

C19H28N5O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.5 g/mol
Property Name
XLogP3-AA
Property Value
1.6
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
5
Property Name
Exact Mass
Property Value
358.22430015 g/mol
Property Name
Monoisotopic Mass
Property Value
358.22430015 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.4A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
522
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
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