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CID 39305225

PubChem CID
39305225
Structure
CID 39305225_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39305225.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-piperazin-4-ium-1-ylmethanone

2.1.2 InChI

InChI=1S/C18H27N3O/c1-15-6-10-20(11-7-15)14-16-2-4-17(5-3-16)18(22)21-12-8-19-9-13-21/h2-5,15,19H,6-14H2,1H3/p+2

2.1.3 InChIKey

HFUIJFLWWSRMQI-UHFFFAOYSA-P

2.1.4 SMILES

CC1CC[NH+](CC1)CC2=CC=C(C=C2)C(=O)N3CC[NH2+]CC3

2.2 Molecular Formula

C18H29N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.4 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
303.231062557 g/mol
Property Name
Monoisotopic Mass
Property Value
303.231062557 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.4 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
351
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