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WW-781

CAT: 0931-T35141Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T35141Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79811-16-8
Target
Others
Related Pathways
Others
Bioactivity
WW-781 is used to measure action potential propagation in the heart.
Smiles
CCCCN1C(N(C(/C(C1=O)=C/C=C/C=C/C2C(C)=NN(c3ccc(S(O)(=O)=O)cc3)C2=O)=O)CCCC)=O
Molecular Formula
C27H32N4O7S
Molecular Weight
556.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

WW-781

used to measure action potential propagation in the heart

CAS Number79811-16-8
PubChem CID6439539
IUPAC Name4-[4-[(1E,3E)-5-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Molecular FormulaC27H32N4O7S
Molecular Weight556.6
XLogP3.3
Topological Polar Surface Area153
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity1160
SMILES
CCCCN1C(=O)C(=C/C=C/C=C/C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)C(=O)N(C1=O)CCCC
InChI
InChI=1S/C27H32N4O7S/c1-4-6-17-29-24(32)23(25(33)30(27(29)35)18-7-5-2)12-10-8-9-11-22-19(3)28-31(26(22)34)20-13-15-21(16-14-20)39(36,37)38/h8-16,22H,4-7,17-18H2,1-3H3,(H,36,37,38)/b10-8+,11-9+
InChIKey
ZSJQWOYTDGVNSG-GFULKKFKSA-N
Chemical Structure
2D Structure
2D structure of WW-781
CAS: 79811-16-8
CID: 6439539
Formula: C27H32N4O7S
MW: 556.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.6
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass556.19917055
Monoisotopic Mass556.19917055
Topological Polar Surface Area153 Ų
Heavy Atom Count39
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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