CID 42325304
PubChem CID
42325304
Structure
Molecular Formula
Status
Non-live
Molecular Weight
283.41 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(3R,5S)-1-(3,4-dimethylphenyl)sulfonyl-3,5-dimethylpiperazin-4-ium
InChI=1S/C14H22N2O2S/c1-10-5-6-14(7-11(10)2)19(17,18)16-8-12(3)15-13(4)9-16/h5-7,12-13,15H,8-9H2,1-4H3/p+1/t12-,13+
FLBUVOXLNMAEBP-BETUJISGSA-O
C[C@@H]1CN(C[C@@H]([NH2+]1)C)S(=O)(=O)C2=CC(=C(C=C2)C)C
C14H23N2O2S+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
283.41 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
283.14802415 g/mol
Property Name
Monoisotopic Mass
Property Value
283.14802415 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
394
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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