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CID 25805841

PubChem CID
25805841
Structure
CID 25805841_small.png
Molecular Formula
Status
Non-live
Molecular Weight
317.36 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25805841.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxyethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-(pyridin-3-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C17H20N2O4/c1-21-15-7-14(8-16-17(15)23-12-22-16)11-19(5-6-20)10-13-3-2-4-18-9-13/h2-4,7-9,20H,5-6,10-12H2,1H3/p+1

2.1.3 InChIKey

SBZWVGYHFHUNTM-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC(=CC2=C1OCO2)C[NH+](CCO)CC3=CN=CC=C3

2.2 Molecular Formula

C17H21N2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.36 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
317.15013216 g/mol
Property Name
Monoisotopic Mass
Property Value
317.15013216 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
357
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