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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
Names and Synonyms:
Pyrantel Pamoate
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)
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)
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)
Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1)
Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (1:1)
Pyrantel pamoate
Combantrin
Pyrantel embonate
Embovin
CP 10423-16
Early Bird
Cobantril
Piranver
Antiminth
Helmintox
Helmex
Nemocid
Identifiers:
SMILES:
CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
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+
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 | 594.69 g/mol | CAS Common Chemistry |
| 594.6890000000004 g/mol | RDKit | |
| 594.18245768 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 |
| LogP | 6.8867000000000065 | RDKit |
| Molar Refractivity | 170.8521999999997 | RDKit |
