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DTNP

CAT: 0931-T86309-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T86309-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3010266-66-4
Target
Others
Related Pathways
Others
Bioactivity
DTNP is a BchE-activated near-infrared (NIR) probe with blood-brain permeability that can inhibit BchE enzyme activity and is used in Alzheimer's disease (AD) research [1].
Smiles
C(CCC1=CN(CCNC(=O)C2=CC(C(NC3=CC(C(NCC4=C(CN(CC)CC)C=CC=C4)=O)=CC=C3)=O)=CC=C2)N=N1)[N+]=5C=6C(C(C)(C)C5C=CC7=C8C(=CC=9C(O8)=CC(OC(=O)C%10CC%10)=CC9)CCC7)=CC=CC6.[I-]
Molecular Formula
C63H67IN8O6
Molecular Weight
1159.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[5-[2-[1-[3-[1-[2-[[3-[[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]carbamoyl]benzoyl]amino]ethyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-7,8-dihydro-6H-xanthen-3-yl] cyclopropanecarboxylate iodide
CAS Number3010266-66-4
PubChem CID176419032
IUPAC Name[5-[2-[1-[3-[1-[2-[[3-[[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]carbamoyl]benzoyl]amino]ethyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-7,8-dihydro-6H-xanthen-3-yl] cyclopropanecarboxylate iodide
Molecular FormulaC63H67IN8O6
Molecular Weight1159.2
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Heavy Atom Count78
Formal Charge0
Complexity2200
SMILES
CCN(CC)CC1=CC=CC=C1CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC(=C3)C(=O)NCCN4C=C(N=N4)CCC[N+]5=C(C(C6=CC=CC=C65)(C)C)C=CC7=C8C(=CC9=C(O8)C=C(C=C9)OC(=O)C1CC1)CCC7.[I-]
InChI
InChI=1S/C63H66N8O6.HI/c1-5-69(6-2)40-50-16-8-7-15-49(50)39-65-60(73)48-21-13-22-51(37-48)66-61(74)47-20-12-19-46(36-47)59(72)64-32-34-70-41-52(67-68-70)23-14-33-71-55-25-10-9-24-54(55)63(3,4)57(71)31-29-42-17-11-18-45-35-44-28-30-53(38-56(44)77-58(42)45)76-62(75)43-26-27-43;/h7-10,12-13,15-16,19-22,24-25,28-31,35-38,41,43H,5-6,11,14,17-18,23,26-27,32-34,39-40H2,1-4H3,(H2-,64,65,66,72,73,74);1H
InChIKey
SJOZFXONOKPEIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [5-[2-[1-[3-[1-[2-[[3-[[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]carbamoyl]benzoyl]amino]ethyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-7,8-dihydro-6H-xanthen-3-yl] cyclopropanecarboxylate iodide
CAS: 3010266-66-4
CID: 176419032
Formula: C63H67IN8O6
MW: 1159.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1159.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Exact Mass1158.42283
Monoisotopic Mass1158.42283
Topological Polar Surface Area160 Ų
Heavy Atom Count78
Formal Charge0
Complexity2200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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