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Drotaverine Hydrochloride
CAS: 985-12-6 | C24H32ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
985-12-6
Molecular Formula:
C24H32ClNO4
Molecular Mass:
433.98 g/mol
Names and Synonyms:
Drotaverine Hydrochloride
Isoquinoline, 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride (1:1)
Isoquinoline, 1-(3,4-diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride
Isoquinoline, 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride
No-Spa hydrochloride
Drotaverinium chloride
Isodihydroperparine hydrochloride
Tetraspasmin-Lefa
Drotaverin hydrochloride
Drotaverine hydrochloride
No-Spa
NOSH-BRA
Drotin
1-(3,4-Diethoxy-benzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro-isoquinoline; hydrochloride
Identifiers:
SMILES:
CCOc1ccc(C=C2NCCc3cc(OCC)c(OCC)cc32)cc1OCC.Cl
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
Key Properties
Melting Point
211-212 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.98 g/mol | CAS Common Chemistry |
| 433.97600000000017 g/mol | RDKit | |
| 433.20198618399996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 124.38570000000006 | RDKit |
