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Molecule
Drotaverine Hydrochloride
CAS: 985-12-6 · C24H32ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 985-12-6
- Molecular Formula
- C24H32ClNO4
- Molecular Mass
- 433.98 g/mol
Identifiers
CAS Registry Number
985-12-6
SMILES
CCOc1ccc(C=C2NCCc3cc(OCC)c(OCC)cc32)cc1OCC.Cl
InChI Key
JBFLYOLJRKJYNV-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO4.ClH/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;1H
Names and Synonyms
- Drotaverine Hydrochloride Common Name
- Isoquinoline, 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride (1:1) Synonym
- Isoquinoline, 1-(3,4-diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride Synonym
- Isoquinoline, 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride Synonym
- No-Spa hydrochloride Synonym
- Drotaverinium chloride Synonym
- Isodihydroperparine hydrochloride Synonym
- Tetraspasmin-Lefa Synonym
- Drotaverin hydrochloride Synonym
- Drotaverine hydrochloride Synonym
- No-Spa Synonym
- NOSH-BRA Synonym
- Drotin Synonym
- 1-(3,4-Diethoxy-benzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro-isoquinoline; hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.98 g/mol | CAS Common Chemistry |
| 433.97600000000017 g/mol | RDKit | |
| 433.976 g/mol | RDKit | |
| 433.973 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1OCC)C=C2NCCC3=CC(OCC)=C(OCC)C=C23)CC | CAS Common Chemistry |
| InChI | InChI=1S/C24H31NO4.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JBFLYOLJRKJYNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | Drotaverine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 5.347000000000006 | RDKit |
| 5.347 | RDKit | |
| 5.67 | chempirical lib | |
| Molar Refractivity | 124.38570000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 433.20198618399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 433.98 g/mol. Edit any field — others recompute live.
