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CID 42519673

PubChem CID
42519673
Structure
CID 42519673_small.png
Molecular Formula
Status
Non-live
Molecular Weight
385.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42519673.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-methyl-(pyridin-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C23H33N3O2/c1-25(17-21-10-4-5-12-24-21)16-20-9-8-11-23(15-20)28-19-22(27)18-26-13-6-2-3-7-14-26/h4-5,8-12,15,22,27H,2-3,6-7,13-14,16-19H2,1H3/p+2/t22-/m0/s1

2.1.3 InChIKey

DPTMRROKHUGGLB-QFIPXVFZSA-P

2.1.4 SMILES

C[NH+](CC1=CC(=CC=C1)OC[C@H](C[NH+]2CCCCCC2)O)CC3=CC=CC=N3

2.2 Molecular Formula

C23H35N3O2+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
385.27292737 g/mol
Property Name
Monoisotopic Mass
Property Value
385.27292737 g/mol
Property Name
Topological Polar Surface Area
Property Value
51.2 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
415
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