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SAG dihydrochloride

CAT: 0862-GL1175-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0862-GL1175-25mgSize:25 mg
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CAS Number
364590-63-6
MDL Number
MFCD14636155
Purity
98.00%
Molecular Formula
C28H28ClN3OS · 2HCl · xH2O
Molecular Weight
563.0 (anhydrous)
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Smoothened Agonist, HCl
CAS Number364590-63-6
PubChem CID71433770
IUPAC Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;hydrate;dihydrochloride
Molecular FormulaC28H32Cl3N3O2S
Molecular Weight581.0
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity666
SMILES
CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl.O.Cl.Cl
InChI
InChI=1S/C28H28ClN3OS.2ClH.H2O/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20;;;/h2-8,13-17,22-23,30H,9-12,18H2,1H3;2*1H;1H2
InChIKey
IYXUQUYRWPGIQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Smoothened Agonist, HCl
CAS: 364590-63-6
CID: 71433770
Formula: C28H32Cl3N3O2S
MW: 581.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass579.128082
Monoisotopic Mass579.128082
Topological Polar Surface Area74.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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