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Opc 15161

CAT: 0013-GTR19208159-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208159-02Size:50 mg
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Description
Opc 15161
CAS Number
121071-92-9
Smiles
C (C=1C=2C (NC1) =CC=CC2) C3=C (OC) N (=O) =C (CC (C) C) C (=O) N3
Molecular Formula
C18H21N3O3
Molecular Weight
327.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Opc 15161

degradation product of OPC-15160; structure given in first source; superoxide inhibitor

CAS Number121071-92-9
PubChem CID129359
IUPAC Name6-(1H-indol-3-ylmethyl)-5-methoxy-3-(2-methylpropyl)-4-oxido-1H-pyrazin-4-ium-2-one
Molecular FormulaC18H21N3O3
Molecular Weight327.4
XLogP1.6
Topological Polar Surface Area82.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity568
SMILES
CC(C)CC1=[N+](C(=C(NC1=O)CC2=CNC3=CC=CC=C32)OC)[O-]
InChI
InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
InChIKey
AFTLYEDBVFGRNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Opc 15161
CAS: 121071-92-9
CID: 129359
Formula: C18H21N3O3
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass327.15829154
Monoisotopic Mass327.15829154
Topological Polar Surface Area82.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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