Back to Search
Carbetapentane Citrate
CAS: 23142-01-0 | C26H39NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23142-01-0
Molecular Formula:
C26H39NO10
Molecular Mass:
525.60 g/mol
Names and Synonyms:
Carbetapentane Citrate
Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester citrate (1:1)
Toclase
Carbetapentane citrate
Sedotussin
Pentoxyverine citrate
Tosnore
Calnathal
Antees
Tuclase
Fustpentane
Pencal
Carbetane
Germapect
Cossym
UCB 2543
2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate
Identifiers:
SMILES:
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
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)
Key Properties
Melting Point
93 °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 | 525.60 g/mol | CAS Common Chemistry |
| 525.5950000000005 g/mol | RDKit | |
| 525.2573964479998 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 |
| LogP | 2.1515000000000004 | RDKit |
| Molar Refractivity | 133.2452000000001 | RDKit |
