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Ropitoin

CAT: 0572-TRC-R353370-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R353370-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56079-81-3
Synonyms
Ropitoin
Hazard Statement
No Data Available
Smiles
COc1ccc(cc1)C2(NC(=O)N(CCCN3CCC(CC3)c4ccccc4)C2=O)c5ccccc5
Molecular Formula
C30 H33 N3 O3
Molecular Weight
483.601
InChI
InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
Additionnal Information
IUPAC name: 5-(4-methoxyphenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione
Shipping Conditions
Room Temperature

Chemical Information

Ropitoin

See also: Ropitoin Hydrochloride (active moiety of).

CAS Number56079-81-3
PubChem CID41738
IUPAC Name5-(4-methoxyphenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione
Molecular FormulaC30H33N3O3
Molecular Weight483.6
XLogP4.9
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity732
SMILES
COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
InChIKey
QAKVGHCHHKKDBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ropitoin
CAS: 56079-81-3
CID: 41738
Formula: C30H33N3O3
MW: 483.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass483.25219192
Monoisotopic Mass483.25219192
Topological Polar Surface Area61.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5755478Ropitoin

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