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[1,3]Benzodioxolo[5,6-C]-1,3-Dioxolo[4,5-I]Phenanthridinium, 13-Methyl-, Chloride, Mixt. With 1,2-Dimethoxy-12-Methyl[1,3]Benzodioxolo[5,6-C]Phenanthridinium Chloride
CAS: 112025-60-2 | C41H32Cl2N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112025-60-2
Molecular Formula:
C41H32Cl2N2O8
Molecular Mass:
751.62 g/mol
Names and Synonyms:
[1,3]Benzodioxolo[5,6-C]-1,3-Dioxolo[4,5-I]Phenanthridinium, 13-Methyl-, Chloride, Mixt. With 1,2-Dimethoxy-12-Methyl[1,3]Benzodioxolo[5,6-C]Phenanthridinium Chloride
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, chloride, mixt. with 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium chloride
[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, mixt. contg.
Chelerythrine chloride-sanguinarine chloride mixt.
Sanguinarine chloride mixt. with chelerythrine chloride
Sanguiritrine chloride
Macleaya extract chloride
Identifiers:
SMILES:
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-].[Cl-]
InChI:
InChI=1S/C21H18NO4.C20H14NO4.2ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;;/h4-10H,11H2,1-3H3;2-8H,9-10H2,1H3;2*1H/q2*+1;;/p-2
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 | 751.62 g/mol | CAS Common Chemistry |
| 751.6190000000001 g/mol | RDKit | |
| 750.153571344 g/mol | RDKit | |
| Canonical SMILES | [Cl-].[Cl-].O(C=1C=CC2=C3C=CC=4C=C5OCOC5=CC4C3=[N+](C=C2C1OC)C)C.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18NO4.C20H14NO4.2ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;;/h4-10H,11H2,1-3H3;2-8H,9-10H2,1H3;2*1H/q2*+1;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGMMBJRQHHXEHN-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, chloride, mixt. with 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 81.60000000000001 Ų | RDKit |
| LogP | 1.1527000000000007 | RDKit |
| Molar Refractivity | 191.74499999999958 | RDKit |
