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CID 52301077

PubChem CID
52301077
Structure
CID 52301077_small.png
Molecular Formula
Status
Non-live
Molecular Weight
328.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52301077.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(furan-2-ylmethyl)-4-(4-propan-2-ylpiperazin-4-ium-1-yl)benzamide

2.1.2 InChI

InChI=1S/C19H25N3O2/c1-15(2)21-9-11-22(12-10-21)17-7-5-16(6-8-17)19(23)20-14-18-4-3-13-24-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,23)/p+1

2.1.3 InChIKey

ZUQCMUKTALPRBB-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH+]1CCN(CC1)C2=CC=C(C=C2)C(=O)NCC3=CC=CO3

2.2 Molecular Formula

C19H26N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
5
Property Name
Exact Mass
Property Value
328.20250208 g/mol
Property Name
Monoisotopic Mass
Property Value
328.20250208 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.9 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
399
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