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Calhex 231 hydrochloride 5mg

CAT: 0628-A24306-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A24306-5Size:5 mg
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CAS Number
2387505-78-2

Chemical Information

Calhex 231 hydrochloride
CAS Number2387505-78-2
PubChem CID11849513
IUPAC Name4-chloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
Molecular FormulaC25H28Cl2N2O
Molecular Weight443.4
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity533
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC=C(C=C4)Cl.Cl
InChI
InChI=1S/C25H27ClN2O.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19;/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29);1H/t17-,23+,24+;/m1./s1
InChIKey
KZPHZSFSFANQIS-GRFVZBLOSA-N
Chemical Structure
2D Structure
2D structure of Calhex 231 hydrochloride
CAS: 2387505-78-2
CID: 11849513
Formula: C25H28Cl2N2O
MW: 443.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass442.1578689
Monoisotopic Mass442.1578689
Topological Polar Surface Area41.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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