Tematropium

CAT: 0127-BUP02422-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP02422-02Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

113932-41-5

Synonyms

HGP6, Tematropium metilsulfate, CDDD3602

Purity

=98%

Smiles

S(OC)(=O)(=O)[O-].C(C(O[C@H]1C[C@@]2([N+](C)(C)[C@](C1)(CC2)[H])[H])=O)(C(OCC)=O)C3=CC=CC=C3

Chemical Information

Tematropium

Tematropium methylsulfate is a tropane alkaloid.

CAS Number	113932-41-5
PubChem CID	23725042
IUPAC Name	1-O-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-O-ethyl 2-phenylpropanedioate;methyl sulfate
Molecular Formula	C21H31NO8S
Molecular Weight	457.5
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	573

SMILES

CCOC(=O)C(C1=CC=CC=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H28NO4.CH4O4S/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3;1-5-6(2,3)4/h5-9,15-18H,4,10-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t15-,16+,17?,18?;

InChIKey

YLMCBOIUJONUGH-JFHFZLIBSA-M

Chemical Structure

2D Structure

CAS: 113932-41-5

CID: 23725042

Formula: C21H31NO8S

MW: 457.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	457.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	457.17703812
Monoisotopic Mass	457.17703812
Topological Polar Surface Area	127 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	573
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19206284-01	Tematropium
NEA93241	Tematropium methylsulfate

Tematropium

Chemical Information

Alternative Products

Popular Products