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Asimadoline Hydrochlorine

CAT: 0572-TRC-A788250-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A788250-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185951-07-9
Synonyms
Asimadoline Hydrochlorine
Hazard Statement
No Data Available
Smiles
Cl.CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
Molecular Formula
C27 H30 N2 O2 . Cl H
Molecular Weight
451
InChI
InChI=1S/C27H30N2O2.ClH/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-16,24-26,30H,17-20H2,1H3;1H/t24-,25+;/m0./s1
Additionnal Information
IUPAC name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Asimadoline hydrochloride
CAS Number185951-07-9
PubChem CID9846614
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
Molecular FormulaC27H31ClN2O2
Molecular Weight451.0
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity531
SMILES
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.Cl
InChI
InChI=1S/C27H30N2O2.ClH/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-16,24-26,30H,17-20H2,1H3;1H/t24-,25+;/m0./s1
InChIKey
GMJSLABTEURMBF-CLSOAGJSSA-N
Chemical Structure
2D Structure
2D structure of Asimadoline hydrochloride
CAS: 185951-07-9
CID: 9846614
Formula: C27H31ClN2O2
MW: 451.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass450.2074059
Monoisotopic Mass450.2074059
Topological Polar Surface Area43.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity531
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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