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Dimethyl(Tetrahydro-3,3-Diphenyl-2-Furylidene)Ammonium Bromide
CAS: 37743-18-3 | C18H20BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37743-18-3
Molecular Formula:
C18H20BrNO
Molecular Mass:
346.27 g/mol
Names and Synonyms:
Dimethyl(Tetrahydro-3,3-Diphenyl-2-Furylidene)Ammonium Bromide
Methanaminium, N-(dihydro-3,3-diphenyl-2(3H)-furanylidene)-N-methyl-, bromide (1:1)
Methanaminium, N-(dihydro-3,3-diphenyl-2(3H)-furanylidene)-N-methyl-, bromide
Dimethyl(tetrahydro-3,3-diphenyl-2-furylidene)ammonium bromide
Dihydro-N,N-dimethyl-3,3-diphenyl-2(3H)-furaniminium bromide
3,3-Diphenyltetrahydrofuran-2-ylidene(dimethyl)ammonium bromide
3,3-Diphenyltetrahydrofuran-2-ylidene(dimethyl)ammoniumbromide
Identifiers:
SMILES:
CN(C)C1=[O+]CCC1(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C18H20NO.BrH/c1-19(2)17-18(13-14-20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 346.27 g/mol | CAS Common Chemistry |
| 346.26800000000003 g/mol | RDKit | |
| 345.07282635999997 g/mol | RDKit | |
| Canonical SMILES | [Br-].O1C(=[N+](C)C)C(C=2C=CC=CC2)(C=3C=CC=CC3)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20NO.BrH/c1-19(2)17-18(13-14-20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJPXLCQSAFQCBD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Dimethyl(tetrahydro-3,3-diphenyl-2-furylidene)ammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 14.540000000000001 Ų | RDKit |
| LogP | 0.004300000000000415 | RDKit |
| Molar Refractivity | 81.84200000000006 | RDKit |
