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Molecule
Vanoxerine Dihydrochloride
CAS: 67469-78-7 · C28H34Cl2F2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67469-78-7
- Molecular Formula
- C28H34Cl2F2N2O
- Molecular Mass
- 523.50 g/mol
Identifiers
CAS Registry Number
67469-78-7
SMILES
Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChI Key
MIBSKSYCRFWIRU-UHFFFAOYSA-N
InChI
InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
Names and Synonyms
- Vanoxerine Dihydrochloride Synonym
- Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-, dihydrochloride Synonym
- GBR 12909 Synonym
- I 893 Synonym
- Vanoxerine dihydrochloride Synonym
- 1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.50 g/mol | CAS Common Chemistry |
| 523.4950000000003 g/mol | RDKit | |
| 523.495 g/mol | RDKit | |
| 523.489 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)C(OCCN2CCN(CC2)CCCC=3C=CC=CC3)C4=CC=C(F)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=MIBSKSYCRFWIRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vanoxerine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 15.71 Ų | RDKit |
| 15.25 Ų | chempirical lib | |
| LogP | 6.164800000000007 | RDKit |
| 6.1648 | RDKit | |
| Molar Refractivity | 142.73399999999984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 522.201625508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 523.50 g/mol. Edit any field — others recompute live.
