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Molecule

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

Identifiers

CAS Registry Number

3546-41-6

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 Key

ZFWFZMYQXOKWIY-UHFFFAOYSA-L

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

Names and Synonyms

  • Pyrvinium Pamoate Synonym
  • 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) Synonym
  • 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) Synonym
  • 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) Synonym
  • Bis[6-(dimethylamino)-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)vinyl]-1-methylquinolinium] 4,4′-methylenebis[3-hydroxy-2-naphthoate] Synonym
  • 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] Synonym
  • 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] Synonym
  • Povan Synonym
  • Pyrvinium pamoate Synonym
  • 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 Synonym
  • Pyrvinium embonate Synonym
  • Viprynium embonate Synonym
  • Alnoxin Synonym
  • Molevac Synonym
  • Neo-Oxypaat Synonym
  • Pamovin Synonym
  • Povanyl Synonym
  • Tru Synonym
  • Vanquin Synonym
  • Pyrcon Synonym
  • Altolat Synonym
  • Tolapin Synonym
  • Povanil Synonym
  • Poquil Synonym
  • Vermitibier Synonym
  • NSC 223622 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 768.89 g/mol CAS Common Chemistry
768.8900000000001 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
5 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 8 RDKit
Topological Polar Surface Area 132.76999999999998 Ų RDKit
132.77 Ų RDKit
LogP 8.435640000000006 RDKit
8.4356 RDKit
Molar Refractivity 227.13459999999947 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge -1 RDKit
Fraction Csp3 0.1224 RDKit
0.12 chempirical lib
Exact Mass 768.3079096439101 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

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 = 768.89 g/mol. Edit any field — others recompute live.

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