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Hexobendine Dihydrochloride

CAT: 0572-TRC-H295450-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H295450-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50-62-4
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2
Molecular Formula
C30 H44 N2 O10 . 2 Cl H
Molecular Weight
665.6
InChI
InChI=1S/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H
Additionnal Information
IUPAC name: 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Hexobendine dihydrochloride
CAS Number50-62-4
PubChem CID5776
IUPAC Name3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride
Molecular FormulaC30H46Cl2N2O10
Molecular Weight665.6
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Heavy Atom Count44
Formal Charge0
Complexity684
SMILES
CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl
InChI
InChI=1S/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H
InChIKey
GIOKUMNZQFCEPI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexobendine dihydrochloride
CAS: 50-62-4
CID: 5776
Formula: C30H46Cl2N2O10
MW: 665.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight665.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Exact Mass664.2529511
Monoisotopic Mass664.2529511
Topological Polar Surface Area114 Ų
Heavy Atom Count44
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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