CID 42519673
PubChem CID
42519673
Structure
Molecular Formula
Status
Non-live
Molecular Weight
385.5 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
[3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-methyl-(pyridin-2-ylmethyl)azanium
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
DPTMRROKHUGGLB-QFIPXVFZSA-P
C[NH+](CC1=CC(=CC=C1)OC[C@H](C[NH+]2CCCCCC2)O)CC3=CC=CC=N3
C23H35N3O2+2
Property Name
Property Value
Reference
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
Old substance
CONTENTS