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CID 51619816

PubChem CID
51619816
Structure
CID 51619816_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.8 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51619816.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-chloro-2-methylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C18H22ClN3O2/c1-14-11-15(19)4-5-17(14)20-18(23)13-22-8-6-21(7-9-22)12-16-3-2-10-24-16/h2-5,10-11H,6-9,12-13H2,1H3,(H,20,23)/p+1

2.1.3 InChIKey

CHEZHADDLQTFSP-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=CC(=C1)Cl)NC(=O)CN2CC[NH+](CC2)CC3=CC=CO3

2.2 Molecular Formula

C18H23ClN3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.8 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
348.1478797 g/mol
Property Name
Monoisotopic Mass
Property Value
348.1478797 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
415
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