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BM 15766 sulfate

CAT: 0024-sc-210953Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-210953Size:1 mg
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CAS Number
86621-94-5

Chemical Information

4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate
CAS Number86621-94-5
PubChem CID71312050
IUPAC Name4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
Molecular FormulaC22H27ClN2O6S
Molecular Weight483.0
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity556
SMILES
C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl.OS(=O)(=O)O
InChI
InChI=1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+;
InChIKey
OVMQIVIYKXXEIT-TYYBGVCCSA-N
Chemical Structure
2D Structure
2D structure of 4-[2-[4-[3-(4-Chlorophenyl)-2-propenyl]-1-piperazinyl]ethyl]benzoic acid sulfate
CAS: 86621-94-5
CID: 71312050
Formula: C22H27ClN2O6S
MW: 483.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass482.1278355
Monoisotopic Mass482.1278355
Topological Polar Surface Area127 Ų
Heavy Atom Count32
Formal Charge0
Complexity556
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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Alternative Products

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