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Chitinase-IN-2 100mg

CAT: 0628-A20946-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A20946-100Size:100 mg
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CAS Number
1579991-63-1

Chemical Information

6-(Dimethylamino)-2-[2-[[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione
CAS Number1579991-63-1
PubChem CID86223064
IUPAC Name6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Molecular FormulaC20H21N5O2S
Molecular Weight395.5
XLogP2.2
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity603
SMILES
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
InChI
InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
InChIKey
MZVBLDCRQKXSHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(Dimethylamino)-2-[2-[[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione
CAS: 1579991-63-1
CID: 86223064
Formula: C20H21N5O2S
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass395.14159610
Monoisotopic Mass395.14159610
Topological Polar Surface Area107 Ų
Heavy Atom Count28
Formal Charge0
Complexity603
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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