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Cisapride monohydrate

CAT: 0024-sc-252619Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-252619Size:10 mg
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CAS Number
260779-88-2

Chemical Information

Alimix

See also: Cisapride (annotation moved to).

CAS Number260779-88-2
PubChem CID13677778
IUPAC Name4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
Molecular FormulaC23H31ClFN3O5
Molecular Weight484.0
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity581
SMILES
CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O
InChI
InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m0./s1
InChIKey
QBYYXIDJOFZORM-IKGOIYPNSA-N
Chemical Structure
2D Structure
2D structure of Alimix
CAS: 260779-88-2
CID: 13677778
Formula: C23H31ClFN3O5
MW: 484.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass483.1936270
Monoisotopic Mass483.1936270
Topological Polar Surface Area87.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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