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ASPT

CAT: 0931-TYD-01500-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-01500-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
159721-38-7
Bioactivity
ASPT is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
Smiles
[B+3]([C-]=1C=CC=CC1)([C-]=2C=CC=CC2)([C-]=3C=CC=CC3)[C-]=4C=CC=CC4.N(CCO)(CC)C1=CC=C(/C=C/C=2C=C[N+](C)=CC2)C=C1
Molecular Formula
C42H43BN2O
Molecular Weight
602.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

trans-4-(4-(N-Ethyl-2-hydroxyethylamino)styryl)-1-methylpyridinium tetraphenylborate
CAS Number159721-38-7
PubChem CID15219577
IUPAC Name2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide
Molecular FormulaC42H43BN2O
Molecular Weight602.6
Topological Polar Surface Area27.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity604
SMILES
[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CCN(CCO)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C
InChI
InChI=1S/C24H20B.C18H23N2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17/h1-20H;4-13,21H,3,14-15H2,1-2H3/q-1;+1
InChIKey
VQUVCIYMYJAJIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of trans-4-(4-(N-Ethyl-2-hydroxyethylamino)styryl)-1-methylpyridinium tetraphenylborate
CAS: 159721-38-7
CID: 15219577
Formula: C42H43BN2O
MW: 602.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass602.3468442
Monoisotopic Mass602.3468442
Topological Polar Surface Area27.4 Ų
Heavy Atom Count46
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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