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CID 52505360

PubChem CID
52505360
Structure
CID 52505360_small.png
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52505360.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylamino]propyl-dimethylazanium

2.1.2 InChI

InChI=1S/C23H30N4O/c1-26(2)15-9-14-24-16-20-18-27(17-19-10-5-4-6-11-19)25-23(20)21-12-7-8-13-22(21)28-3/h4-8,10-13,18,24H,9,14-17H2,1-3H3/p+1

2.1.3 InChIKey

VEKGRPMTXVBBDF-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+](C)CCCNCC1=CN(N=C1C2=CC=CC=C2OC)CC3=CC=CC=C3

2.2 Molecular Formula

C23H31N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
379.24978663 g/mol
Property Name
Monoisotopic Mass
Property Value
379.24978663 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
427
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