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CID 25385408

PubChem CID
25385408
Structure
CID 25385408_small.png
Molecular Formula
Status
Non-live
Molecular Weight
441.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25385408.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

2.1.2 InChI

InChI=1S/C25H32N2O5/c1-29-21-10-9-19(23(13-21)30-2)14-26-24(28)11-8-18-5-4-12-27(15-18)16-20-6-3-7-22-25(20)32-17-31-22/h3,6-7,9-10,13,18H,4-5,8,11-12,14-17H2,1-2H3,(H,26,28)/p+1/t18-/m0/s1

2.1.3 InChIKey

WFKXOHIQEZSPSB-SFHVURJKSA-O

2.1.4 SMILES

COC1=CC(=C(C=C1)CNC(=O)CC[C@@H]2CCC[NH+](C2)CC3=C4C(=CC=C3)OCO4)OC

2.2 Molecular Formula

C25H33N2O5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
441.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
9
Property Name
Exact Mass
Property Value
441.23894716 g/mol
Property Name
Monoisotopic Mass
Property Value
441.23894716 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.5 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
591
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