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CID 51517399

PubChem CID
51517399
Structure
CID 51517399_small.png
Molecular Formula
Status
Non-live
Molecular Weight
371.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51517399.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(7R)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]ethanone

2.1.2 InChI

InChI=1S/C20H26N4O3/c1-5-6-7-10-27-16-9-8-15(11-17(16)26-4)19-18(14(3)25)13(2)23-20-21-12-22-24(19)20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23,25)/p+1/t19-/m1/s1

2.1.3 InChIKey

ALPOFBGIXQHJHO-LJQANCHMSA-O

2.1.4 SMILES

CCCCCOC1=C(C=C(C=C1)[C@@H]2C(=C(NC3=[N+]2NC=N3)C)C(=O)C)OC

2.2 Molecular Formula

C20H27N4O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
371.5 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
371.20831574 g/mol
Property Name
Monoisotopic Mass
Property Value
371.20831574 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
553
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