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Thioproperazine Difumarate

CAT: 0024-sc-472645Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-472645Size:10 mg
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CAS Number
123937-18-8

Chemical Information

(Z)-But-2-enedioic acid;10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CAS Number123937-18-8
PubChem CID131698921
IUPAC Name(Z)-but-2-enedioic acid;10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
Molecular FormulaC27H36N4O7S2
Molecular Weight592.7
Topological Polar Surface Area176
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity813
SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C23H32N4O3S2.C4H4O4/c1-24(2)32(29,30)19-8-9-23-21(18-19)27(20-6-3-4-7-22(20)31-23)11-5-10-25-12-14-26(15-13-25)16-17-28;5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,5,10-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
MDUVRTGSAKNTRG-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of (Z)-But-2-enedioic acid;10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CAS: 123937-18-8
CID: 131698921
Formula: C27H36N4O7S2
MW: 592.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass592.20254185
Monoisotopic Mass592.20254185
Topological Polar Surface Area176 Ų
Heavy Atom Count40
Formal Charge0
Complexity813
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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