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Molecule
Pyrantel Pamoate
CAS: 22204-24-6 · C34H30N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22204-24-6
- Molecular Formula
- C34H30N2O6S
- Molecular Mass
- 594.69 g/mol
Identifiers
CAS Registry Number
22204-24-6
SMILES
CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChI Key
AQXXZDYPVDOQEE-MXDQRGINSA-N
InChI
InChI=1S/C23H16O6.C11H14N2S/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;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+
Names and Synonyms
- Pyrantel Pamoate Common Name
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, compd. with 1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]pyrimidine (1:1) Synonym
- 2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-, compd. with (E)-1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, compd. with (E)-1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]pyrimidine (1:1) Synonym
- Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) Synonym
- Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1) Synonym
- Pyrantel pamoate Synonym
- Combantrin Synonym
- Pyrantel embonate Synonym
- Embovin Synonym
- CP 10423-16 Synonym
- Early Bird Synonym
- Cobantril Synonym
- Piranver Synonym
- Antiminth Synonym
- Helmintox Synonym
- Helmex Synonym
- Nemocid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.69 g/mol | CAS Common Chemistry |
| 594.6890000000004 g/mol | RDKit | |
| 594.689 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.N1=C(C=CC=2SC=CC2)N(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O6.C11H14N2S/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;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=AQXXZDYPVDOQEE-MXDQRGINSA-N | CAS Common Chemistry |
| Name | Pyrantel pamoate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 130.66000000000003 Ų | RDKit |
| 130.66 Ų | RDKit | |
| 130.43 Ų | chempirical lib | |
| LogP | 6.8867000000000065 | RDKit |
| 6.8867 | RDKit | |
| Molar Refractivity | 170.8521999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1471 | RDKit |
| Exact Mass | 594.18245768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 594.69 g/mol. Edit any field — others recompute live.
