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1H-Benzimidazolium, 2-[7-(Diethylamino)-2-Oxo-2H-1-Benzopyran-3-Yl]-1,3-Dimethyl-, Methyl Sulfate (1:1)
CAS: 35869-60-4 | C23H27N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35869-60-4
Molecular Formula:
C23H27N3O6S
Molecular Mass:
473.55 g/mol
Names and Synonyms:
1H-Benzimidazolium, 2-[7-(Diethylamino)-2-Oxo-2H-1-Benzopyran-3-Yl]-1,3-Dimethyl-, Methyl Sulfate (1:1)
1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate (1:1)
1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate
Identifiers:
SMILES:
CCN(CC)c1ccc2c(c1)=[O+]C(=O)C(=C1N(C)c3ccccc3N1C)C=2.COS(=O)(=O)[O-]
InChI:
InChI=1S/C22H24N3O2.CH4O4S/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;1-5-6(2,3)4/h7-14H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 473.55 g/mol | CAS Common Chemistry |
| 473.55100000000016 g/mol | RDKit | |
| 473.1620565839999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(C=CC2C=C1C=3N(C=4C=CC=CC4[N+]3C)C)N(CC)CC.O=S(=O)([O-])OC | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N3O2.CH4O4S/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;1-5-6(2,3)4/h7-14H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIAAORZMZPMICQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1H-Benzimidazolium, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-, methyl sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.52000000000001 Ų | RDKit |
| LogP | 1.3591 | RDKit |
| Molar Refractivity | 127.94320000000005 | RDKit |
