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Pyrvinium Pamoate
CAS: 3546-41-6 | C49H42N3O6-
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3546-41-6
Molecular Formula:
C49H42N3O6-
Molecular Mass:
768.89 g/mol
Names and Synonyms:
Pyrvinium Pamoate
Quinolinium, 6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methyl-, 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylate] (2:1)
Quinolinium, 6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methyl-, salt with 4,4′-methylenebis[3-hydroxy-2-naphthalenecarboxylic acid] (2:1)
Quinolinium, 6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)vinyl]-1-methyl-, salt with 4,4′-methylenebis[3-hydroxy-2-naphthoic acid] (2:1)
Bis[6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)vinyl]-1-methylquinolinium] 4,4′-methylenebis[3-hydroxy-2-naphthoate]
2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-, ion(2-), bis[6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)vinyl]-1-methylquinolinium]
2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, ion(2-), bis[6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolinium]
Povan
Pyrvinium pamoate
6-Dimethylamino-2-[2-(2,5-dimethyl-1-phenyl-3-pyrryl)vinyl]-1-methylquinolinium salt of 2,2′-dihydroxy-1,1′-dinaphthylmethane-3,3′-dicarboxylic acid
Pyrvinium embonate
Viprynium embonate
Alnoxin
Molevac
Neo-Oxypaat
Pamovin
Povanyl
Tru
Vanquin
Pyrcon
Altolat
Tolapin
Povanil
Poquil
Vermitibier
NSC 223622
Identifiers:
SMILES:
Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-]
InChI:
InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;/p-2
Key Properties
Melting Point
210-215 °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 | 768.89 g/mol | CAS Common Chemistry |
| 768.8900000000001 g/mol | RDKit | |
| 768.3079096439101 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-].C=1C=CC(=CC1)N2C(=CC(C=CC3=CC=C4C=C(C=CC4=[N+]3C)N(C)C)=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFWFZMYQXOKWIY-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 210-215 °C | CAS Common Chemistry |
| Name | Pyrvinium pamoate | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 132.76999999999998 Ų | RDKit |
| LogP | 8.435640000000006 | RDKit |
| Molar Refractivity | 227.13459999999947 | RDKit |
