Amantanium bromide

CAT: 0127-BUP07042-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07042-05Size:100 mg

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CAS Number

58158-77-3

Synonyms

Amantanil bromidum

Purity

=98%

Smiles

CCCCCCCCCC[N+](C)(C)CCOC(C1(CC(C2)C3)CC3CC2C1)=O.[Br-]

Chemical Information

Amantanium Bromide

CAS Number	58158-77-3
PubChem CID	168906
IUPAC Name	2-(adamantane-1-carbonyloxy)ethyl-decyl-dimethylazanium bromide
Molecular Formula	C25H46BrNO2
Molecular Weight	472.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	14
Heavy Atom Count	29
Formal Charge	0
Complexity	457

SMILES

CCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(C1)CC(C3)C2.[Br-]

InChI

InChI=1S/C25H46NO2.BrH/c1-4-5-6-7-8-9-10-11-12-26(2,3)13-14-28-24(27)25-18-21-15-22(19-25)17-23(16-21)20-25;/h21-23H,4-20H2,1-3H3;1H/q+1;/p-1

InChIKey

VSKHGXKMGTVPPY-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 58158-77-3

CID: 168906

Formula: C25H46BrNO2

MW: 472.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	472.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	14
Exact Mass	471.27119
Monoisotopic Mass	471.27119
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	457
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
OR315490-01	Tetrabutylphosphonium bromide
OR1075900	Cyclobutylmagnesium bromide
OR1025682-01	Rocuronium Bromide
OR1042801-01	Triethylmethylammonium bromide
OR1027726	Valethamate Bromide
OR1027561-01	Ipratropium bromide
BUP11916-01	Prifinium bromide
OR13196-01	Phenacyl bromide
OR16937-01	Allyl bromide
OR7540	Nonyl bromide

Catalog	Name
HY-U00080-01	Amantanium bromide
29309654-500g	Hexadecyltrimethylammonium bromide (Cetyltrimethylammonium bromide)
CB0105	Cetyldimethylethyl ammonium bromide (Ethylhexadecyldimethylammonium bromide)
AR-I03852-01	Ipratropium Bromide Impurity 11 Bromide
AR-U01225-01	Umeclidinium Bromide Impurity 6 Bromide
AR-R11297-01	Rocuronium Bromide Impurity 7 Bromide
O5553-02	Octylonium Bromide (Spasmonen. Otilonium Bromide)
AR-I03850-01	Ipratropium Bromide Impurity 6 Bromide
AR-P31696-01	Pinaverium Bromide Impurity 7 Bromide
AR-U01227-01	Umeclidinium Bromide Impurity 12 Bromide