Back to Search
Molecule
Perhexiline Maleate
CAS: 6724-53-4 · C23H39NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6724-53-4
- Molecular Formula
- C23H39NO4
- Molecular Mass
- 393.57 g/mol
Identifiers
CAS Registry Number
6724-53-4
SMILES
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=CC(=O)O
InChI Key
JDZOTSLZMQDFLG-BTJKTKAUSA-N
InChI
InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Perhexiline Maleate Synonym
- Piperidine, 2-(2,2-dicyclohexylethyl)-, (2Z)-2-butenedioate (1:1) Synonym
- Piperidine, 2-(2,2-dicyclohexylethyl)-, maleate (1:1) Synonym
- Piperidine, 2-(2,2-dicyclohexylethyl)-, (Z)-2-butenedioate (1:1) Synonym
- Piperidine, 2-(2,2-dicyclohexylethyl)-, maleate Synonym
- 2-(2,2-Dicyclohexylethyl)piperidine maleate Synonym
- Perhexiline maleate Synonym
- Pexid Synonym
- Perhexilene maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.57 g/mol | CAS Common Chemistry |
| 393.5680000000001 g/mol | RDKit | |
| 393.568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.N1CCCCC1CC(C2CCCCC2)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=JDZOTSLZMQDFLG-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 188.5-191 °C | CAS Common Chemistry |
| Name | Perhexiline maleate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | 5.007200000000004 | RDKit |
| 5.0072 | RDKit | |
| Molar Refractivity | 111.3103000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8261 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 393.28790872799993 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 |
|---|
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.
External Resources
Convert
Quick conversion
MW = 393.57 g/mol. Edit any field — others recompute live.
