CID 40126886
PubChem CID
40126886
Structure
Molecular Formula
Status
Non-live
Molecular Weight
416.6 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
[4-[butyl(methyl)sulfamoyl]phenyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
InChI=1S/C22H29N3O3S/c1-3-4-14-24(2)29(27,28)21-11-9-20(10-12-21)23-16-22(26)25-15-13-18-7-5-6-8-19(18)17-25/h5-12,23H,3-4,13-17H2,1-2H3/p+1
VIYZIHQBUBMXEZ-UHFFFAOYSA-O
CCCCN(C)S(=O)(=O)C1=CC=C(C=C1)[NH2+]CC(=O)N2CCC3=CC=CC=C3C2
C22H30N3O3S+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
416.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
416.20078800 g/mol
Property Name
Monoisotopic Mass
Property Value
416.20078800 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
626
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
Old substance
CONTENTS