FENTONIUM

ID: ALA3989849

Chembl Id: CHEMBL3989849

Cas Number: 34786-74-8

PubChem CID: 10347880

Max Phase: Phase

Molecular Formula: C31H34NO4+

Molecular Weight: 484.62

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Fentonium cation | Fentonium ion | fentonium|Fentonium ion|Fentonium cation|34786-74-8|UNII-26BF4S8FO5|26BF4S8FO5|[(1R,5S)-8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate|FENTONIUM [WHO-DD]|CHEMBL3989849|DTXSID40863636|CHEBI:135781|DB08978|NS00073690|3.ALPHA.-HYDROXY-8-(P-PHENYLPHENACYL)-1.ALPHA.H,5.ALPHA.H-TROPANIUM (-)-TROPATE|1-.ALPHA.-4,5-.ALPHA.-H-TROPANIUM, 3-.ALPHA.-HYDROXY-8-(P-PHENYLPHENACYL)-, (-)-TROPATE|8-AZONIABICYCLO(3.Show More⌵

Synonyms from Alternative Forms(6): Fentonium bromide | Ulcesium | FA 402 | FA-402 | Z 326 | Z-326

Canonical SMILES:  C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2

Standard InChI:  InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1

Standard InChI Key:  CSYZZFNWCDOVIM-OCTNZTSRSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3989849

   FENTONIUM BROMIDE

2. Parent:

   

   ALA3989849

   FENTONIUM

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.62

Molecular Weight (Monoisotopic): 484.2482

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 0.39

References

1. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(1):

• WHO Anatomical Therapeutic Chemical Classification