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Molecule
Drotaverine
CAS: 14009-24-6 · C24H31NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14009-24-6
- Molecular Formula
- C24H31NO4
- Molecular Mass
- 397.52 g/mol
Identifiers
CAS Registry Number
14009-24-6
SMILES
CCOc1ccc(C=C2NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChI Key
OMFNSKIUKYOYRG-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3
Names and Synonyms
- Drotaverine Synonym
- Isoquinoline, 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydro- Synonym
- Isoquinoline, 1-(3,4-diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro- Synonym
- 1-[(3,4-Diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline Synonym
- 1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline Synonym
- Drotaverine Synonym
- 3′,4′,6,7-Tetraethoxy-1-benzylidene-1,2,3,4-tetrahydroisoquinoline Synonym
- Drotaverin Synonym
- 3′,4′,6,7-Tetraethoxy-1-benzyliden-1,2,3,4-tetrahydroisoquinoline Synonym
- Isodihydroperparine Synonym
- Perparine, isodihydro- Synonym
- Dihydroisoperparine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.52 g/mol | CAS Common Chemistry |
| 397.51500000000016 g/mol | RDKit | |
| 397.515 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1OCC)C=C2NCCC3=CC(OCC)=C(OCC)C=C23)CC | CAS Common Chemistry |
| InChI | InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMFNSKIUKYOYRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Drotaverine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.95 Ų | RDKit |
| LogP | 4.925200000000005 | RDKit |
| 4.9252 | RDKit | |
| 4.86 | chempirical lib | |
| Molar Refractivity | 117.13770000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 397.225308472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 397.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H31NO4.
