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Anisotropine Methylbromide

CAT: 0572-TRC-A673960-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A673960-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80-50-2
Synonyms
8-Azoniabicyclo[3.2.1]octane, 8,8-dimethyl-3-[(1-oxo-2-propylpentyl)oxy]-, bromide, (3-endo)-; 1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, 2-propylvalerate (8CI); 8-Azoniabicyclo[3.2.1]octane, 8,8-dimethyl-3-[(1-oxo-2-propylpentyl)oxy]-, bromide, endo-; 8-Methyltropinium bromide, 2-propylvalerate (6CI,7CI); 8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide; 8-Methyltropinium bromide 2-propylpentanoate; Anisotropine methobromide; Anisotropine methylbromide; Lytispasm; Octatropine methylbromide; Valpin; Valpin 50; Vapin
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[Br-].CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
Molecular Formula
C17 H32 N O2 . Br
Molecular Weight
362.35
InChI
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;
Additionnal Information
IUPAC name: [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate;bromide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Anisotropine methylbromide

See also: Anisotropine Methylbromide (annotation moved to).

CAS Number80-50-2
PubChem CID657201
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate bromide
Molecular FormulaC17H32BrNO2
Molecular Weight362.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity318
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
InChI
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16?;
InChIKey
QSFKGMJOKUZAJM-JXMYBXCISA-M
Chemical Structure
2D Structure
2D structure of Anisotropine methylbromide
CAS: 80-50-2
CID: 657201
Formula: C17H32BrNO2
MW: 362.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass361.16164
Monoisotopic Mass361.16164
Topological Polar Surface Area26.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity318
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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