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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
Names and Synonyms:
Oxantel Pamoate
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)
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)
Phenol, 3-[2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]-, (E)-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) (salt)
Phenol, 3-[(1E)-2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) (salt)
Oxantel pamoate
Oxantel ebonate
Telopar
CP 14445-16
Oxantel embonate
Identifiers:
SMILES:
CN1CCCN=C1/C=C/c1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
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+
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 | 604.66 g/mol | CAS Common Chemistry |
| 604.6590000000003 g/mol | RDKit | |
| 604.2209513639999 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 |
| LogP | 6.530800000000007 | RDKit |
| Molar Refractivity | 174.63999999999973 | RDKit |
