Valethamate bromide

CAT: 0926-FV33990-02Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-FV33990-02Size:25 g

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CAS Number

90-22-2

MDL Number

MFCD00031617

Smiles

CCC (C) C (C1=CC=CC=C1) C (=O) OCC[N+] (C) (CC) CC.[Br-]

Molecular Formula

C19H32BrNO2

Molecular Weight

386.37 g/mol

Controlled

Chemical Information

Valethamate Bromide

Valethamate bromide is an alkylbenzene.

CAS Number	90-22-2
PubChem CID	7010
IUPAC Name	diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide
Molecular Formula	C19H32BrNO2
Molecular Weight	386.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Heavy Atom Count	23
Formal Charge	0
Complexity	319

SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]

InChI

InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1

InChIKey

CEJGGHKJHDHLAZ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 90-22-2

CID: 7010

Formula: C19H32BrNO2

MW: 386.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	385.16164
Monoisotopic Mass	385.16164
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	319
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
IR178405-01	Rocuronium Bromide EP Impurity F Bromide
FD61447-01	Decamethonium bromide
FD33733-01	Dodecylpyridinium bromide
FD33327-01	Domiphen bromide
FC152009-01	Cimetropium bromide
FC13320-01	Cetyltrimethylammonium bromide
FC03116-01	Cyclobutyl bromide
FC02319-01	Cyanogen bromide
FB60646-01	Bromodimethylsulfonium bromide
FB26747-01	Pancuronium bromide

Catalog	Name
HY-B2112-01	Valethamate (bromide)
BUP17935	Valethamate bromide
29309654-500g	Hexadecyltrimethylammonium bromide (Cetyltrimethylammonium bromide)
CB0105	Cetyldimethylethyl ammonium bromide (Ethylhexadecyldimethylammonium bromide)
AR-I03852-01	Ipratropium Bromide Impurity 11 Bromide
AR-R11297-01	Rocuronium Bromide Impurity 7 Bromide
AR-U01225-01	Umeclidinium Bromide Impurity 6 Bromide
O5553-02	Octylonium Bromide (Spasmonen. Otilonium Bromide)
AR-I03850-01	Ipratropium Bromide Impurity 6 Bromide
AR-U01227-01	Umeclidinium Bromide Impurity 12 Bromide