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Trospium Chloride
CAS: 10405-02-4 | C25H30ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10405-02-4
Molecular Formula:
C25H30ClNO3
Molecular Mass:
427.97 g/mol
Names and Synonyms:
Trospium Chloride
Spiro[8-azoniabicyclo[3.2.1]octane-8,1′-pyrrolidinium], 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-, chloride (1:1), (1α,3β,5α)-
Spiro[1αH,5αH-nortropane-8,1′-pyrrolidinium], 3α-hydroxy-, chloride, benzilate
Spiro[8-azoniabicyclo[3.2.1]octane-8,1′-pyrrolidinium], 3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1α,3β,5α)-
Benzilic acid, ester with 3α-hydroxyspiro[1αH,5αH-nortropane-8,1′-pyrrolidinium] chloride
Azoniaspiro(3α-benziloyloxynortropane-8,1′-pyrrolidine) chloride
Trospium chloride
Azoniaspiro compound XVII
As XVII
Keptan
Spasmex
Spasmo 3
Spasmo-lyt
Relaspium
Sanctura
Sanctura XR
Trozyd
TAR 302-5018
Identifiers:
SMILES:
O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23+;
Key Properties
Melting Point
255-257 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.97 g/mol | CAS Common Chemistry |
| 427.972 g/mol | RDKit | |
| 427.1914215 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OC1CC2CCC(C1)[N+]32CCCC3)C(O)(C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23+; | CAS Common Chemistry |
| InChI Key | InChIKey=RVCSYOQWLPPAOA-QKYUOBHYNA-M | CAS Common Chemistry |
| Melting Point | 255-257 °C | CAS Common Chemistry |
| Name | Trospium chloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7737000000000009 | RDKit |
| Molar Refractivity | 111.03520000000005 | RDKit |
