Back to Search
Molecule
Oxantel Pamoate
CAS: 68813-55-8 · C36H32N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68813-55-8
- Molecular Formula
- C36H32N2O7
- Molecular Mass
- 604.66 g/mol
Identifiers
CAS Registry Number
68813-55-8
SMILES
CN1CCCN=C1/C=C/c1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChI Key
CCOAINFUFGBHBA-UETGHTDLSA-N
InChI
InChI=1S/C23H16O6.C13H16N2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6+
Names and Synonyms
- Oxantel Pamoate Common Name
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, compd. with 3-[(1E)-2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, compd. with (E)-3-[2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol (1:1) Synonym
- Phenol, 3-[2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]-, (E)-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) (salt) Synonym
- Phenol, 3-[(1E)-2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) (salt) Synonym
- Oxantel pamoate Synonym
- Oxantel ebonate Synonym
- Telopar Synonym
- CP 14445-16 Synonym
- Oxantel embonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.66 g/mol | CAS Common Chemistry |
| 604.6590000000003 g/mol | RDKit | |
| 604.659 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2C(=C1O)CC3=C(O)C(=CC=4C=CC=CC43)C(=O)O.OC1=CC=CC(C=CC2=NCCCN2C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O6.C13H16N2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=CCOAINFUFGBHBA-UETGHTDLSA-N | CAS Common Chemistry |
| Name | Oxantel pamoate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 150.89 Ų | RDKit |
| 150.66 Ų | chempirical lib | |
| LogP | 6.530800000000007 | RDKit |
| 6.5308 | RDKit | |
| Molar Refractivity | 174.63999999999973 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1389 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 604.2209513639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 604.66 g/mol. Edit any field — others recompute live.
