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Dehydropinaverium Bromide

CAT: 0572-TRC-B683795-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B683795-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1235355-01-7
Synonyms
(1R,5S)-4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]ethyl]morpholinium Bromide (1:1); Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]ethyl]-, bromide (1:1)
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[Br-].COc1cc(Br)c(C[N+]2(CCOCCC3=CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
Molecular Formula
C26 H39 Br N O4 . Br
Molecular Weight
589.4
InChI
InChI=1S/C26H39BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h5,15,17,21-22H,6-14,16,18H2,1-4H3;1H/q+1;/p-1/t21-,22-;/m1./s1
Additionnal Information
IUPAC name: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,5S)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]ethoxy]ethyl]morpholin-4-ium;bromide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]ethyl]morpholin-4-ium;bromide
CAS Number1235355-01-7
PubChem CID50923155
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]ethyl]morpholin-4-ium bromide
Molecular FormulaC26H39Br2NO4
Molecular Weight589.4
Topological Polar Surface Area36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity648
SMILES
CC1(C2CC=C(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]
InChI
InChI=1S/C26H39BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h5,15,17,21-22H,6-14,16,18H2,1-4H3;1H/q+1;/p-1
InChIKey
MQFABEKDJVJYED-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]ethyl]morpholin-4-ium;bromide
CAS: 1235355-01-7
CID: 50923155
Formula: C26H39Br2NO4
MW: 589.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass589.12253
Monoisotopic Mass587.12458
Topological Polar Surface Area36.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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