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Molecule
Trospium Chloride
CAS: 10405-02-4 · C25H30ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10405-02-4
- Molecular Formula
- C25H30ClNO3
- Molecular Mass
- 427.97 g/mol
Identifiers
CAS Registry Number
10405-02-4
SMILES
O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
RVCSYOQWLPPAOA-QKYUOBHYNA-M
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+;
Names and Synonyms
- Trospium Chloride Common Name
- Spiro[8-azoniabicyclo[3.2.1]octane-8,1′-pyrrolidinium], 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-, chloride (1:1), (1α,3β,5α)- Synonym
- Spiro[1αH,5αH-nortropane-8,1′-pyrrolidinium], 3α-hydroxy-, chloride, benzilate Synonym
- Spiro[8-azoniabicyclo[3.2.1]octane-8,1′-pyrrolidinium], 3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1α,3β,5α)- Synonym
- Benzilic acid, ester with 3α-hydroxyspiro[1αH,5αH-nortropane-8,1′-pyrrolidinium] chloride Synonym
- Azoniaspiro(3α-benziloyloxynortropane-8,1′-pyrrolidine) chloride Synonym
- Trospium chloride Synonym
- Azoniaspiro compound XVII Synonym
- As XVII Synonym
- Keptan Synonym
- Spasmex Synonym
- Spasmo 3 Synonym
- Spasmo-lyt Synonym
- Relaspium Synonym
- Sanctura Synonym
- Sanctura XR Synonym
- Trozyd Synonym
- TAR 302-5018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.97 g/mol | CAS Common Chemistry |
| 427.972 g/mol | RDKit | |
| 427.969 g/mol | chempirical lib | |
| 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 |
| 0.7737 | RDKit | |
| Molar Refractivity | 111.03520000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 427.1914215 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 427.97 g/mol. Edit any field — others recompute live.
