CID 25318424
PubChem CID
25318424
Structure
Molecular Formula
Status
Non-live
Molecular Weight
439.6 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
3-[3-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]propyl-dimethylazanium
InChI=1S/C23H30N6OS/c1-16-8-6-9-17(2)20(16)25-22(30)18(3)31-23-27-26-21(19-10-12-24-13-11-19)29(23)15-7-14-28(4)5/h6,8-13,18H,7,14-15H2,1-5H3,(H,25,30)/p+1/t18-/m1/s1
KZDUJPVBLFNXJL-GOSISDBHSA-O
CC1=C(C(=CC=C1)C)NC(=O)[C@@H](C)SC2=NN=C(N2CCC[NH+](C)C)C3=CC=NC=C3
C23H31N6OS+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
439.6 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
439.22800581 g/mol
Property Name
Monoisotopic Mass
Property Value
439.22800581 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
548
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