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CID 30732764

PubChem CID
30732764
Structure
CID 30732764_small.png
Molecular Formula
Status
Non-live
Molecular Weight
391.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30732764.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-pyrrolidin-1-ium-1-ylethanamine

2.1.2 InChI

InChI=1S/C24H30N4O/c1-29-23-12-6-5-11-22(23)24-21(17-25-13-16-27-14-7-8-15-27)19-28(26-24)18-20-9-3-2-4-10-20/h2-6,9-12,19,25H,7-8,13-18H2,1H3/p+1

2.1.3 InChIKey

ACGMNOHHQKAPEF-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC=CC=C1C2=NN(C=C2CNCC[NH+]3CCCC3)CC4=CC=CC=C4

2.2 Molecular Formula

C24H31N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
391.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
9
Property Name
Exact Mass
Property Value
391.24978663 g/mol
Property Name
Monoisotopic Mass
Property Value
391.24978663 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.5 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
464
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