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Isoquinoline, 1-[(3,4-Dimethoxyphenyl)Methyl]-1,2,3,4-Tetrahydro-6,7-Dimethoxy-, Hydrochloride (1:1)
CAS: 6429-04-5 | C20H26ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6429-04-5
Molecular Formula:
C20H26ClNO4
Molecular Mass:
379.88 g/mol
Names and Synonyms:
Isoquinoline, 1-[(3,4-Dimethoxyphenyl)Methyl]-1,2,3,4-Tetrahydro-6,7-Dimethoxy-, Hydrochloride (1:1)
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1)
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratryl-, hydrochloride
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride
Tetrahydropapaverine hydrochloride
1,2,3,4-Tetrahydropapaverine hydrochloride
(±)-Tetrahydropapaverine hydrochloride
(±)-Norlaudanosine hydrochloride
NSC 118072
NZ 54
1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
Identifiers:
SMILES:
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC.Cl
InChI:
InChI=1S/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H
Key Properties
Melting Point
216-218 °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 | 379.88 g/mol | CAS Common Chemistry |
| 379.88400000000007 g/mol | RDKit | |
| 379.15503599199997 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1OC)CC2NCCC3=CC(OC)=C(OC)C=C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VMPLLPIDRGXFTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.95 Ų | RDKit |
| LogP | 3.5723000000000025 | RDKit |
| Molar Refractivity | 104.49170000000005 | RDKit |
