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CID 28267089

PubChem CID
28267089
Structure
CID 28267089_small.png
Molecular Formula
Status
Non-live
Molecular Weight
305.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28267089.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(S)-(2-methoxyphenyl)-piperidin-1-ium-4-ylmethyl]-4-methylpiperazin-4-ium

2.1.2 InChI

InChI=1S/C18H29N3O/c1-20-11-13-21(14-12-20)18(15-7-9-19-10-8-15)16-5-3-4-6-17(16)22-2/h3-6,15,18-19H,7-14H2,1-2H3/p+2/t18-/m0/s1

2.1.3 InChIKey

PSPSDFSHRUNAEE-SFHVURJKSA-P

2.1.4 SMILES

C[NH+]1CCN(CC1)[C@@H](C2CC[NH2+]CC2)C3=CC=CC=C3OC

2.2 Molecular Formula

C18H31N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.5 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
305.246712621 g/mol
Property Name
Monoisotopic Mass
Property Value
305.246712621 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
324
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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