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Molecule
Carbetapentane Citrate
CAS: 23142-01-0 · C26H39NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23142-01-0
- Molecular Formula
- C26H39NO10
- Molecular Mass
- 525.60 g/mol
Identifiers
CAS Registry Number
23142-01-0
SMILES
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
AKJDEXBCRLOVTH-UHFFFAOYSA-N
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Carbetapentane Citrate Common Name
- Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester citrate (1:1) Synonym
- Toclase Synonym
- Carbetapentane citrate Synonym
- Sedotussin Synonym
- Pentoxyverine citrate Synonym
- Tosnore Synonym
- Calnathal Synonym
- Antees Synonym
- Tuclase Synonym
- Fustpentane Synonym
- Pencal Synonym
- Carbetane Synonym
- Germapect Synonym
- Cossym Synonym
- UCB 2543 Synonym
- 2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.60 g/mol | CAS Common Chemistry |
| 525.5950000000005 g/mol | RDKit | |
| 525.595 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C(OCCOCCN(CC)CC)C1(C=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AKJDEXBCRLOVTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | Carbetapentane citrate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 170.89999999999998 Ų | RDKit |
| 170.9 Ų | RDKit | |
| 170.67 Ų | chempirical lib | |
| LogP | 2.1515000000000004 | RDKit |
| 2.1515 | RDKit | |
| Molar Refractivity | 133.2452000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 525.2573964479998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 525.60 g/mol. Edit any field — others recompute live.
