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CID 51636711

PubChem CID
51636711
Structure
CID 51636711_small.png
Molecular Formula
Status
Non-live
Molecular Weight
325.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51636711.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-1-methyl-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-ium-2-yl]ethanol

2.1.2 InChI

InChI=1S/C17H28N2O4/c1-18-6-7-19(11-13(18)5-8-20)12-15-16(22-3)9-14(21-2)10-17(15)23-4/h9-10,13,20H,5-8,11-12H2,1-4H3/p+1/t13-/m0/s1

2.1.3 InChIKey

VCCUHMVQLJCCQQ-ZDUSSCGKSA-O

2.1.4 SMILES

C[NH+]1CCN(C[C@@H]1CCO)CC2=C(C=C(C=C2OC)OC)OC

2.2 Molecular Formula

C17H29N2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.4 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
325.21273241 g/mol
Property Name
Monoisotopic Mass
Property Value
325.21273241 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.6 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
331
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