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Molecule
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
Identifiers
CAS Registry Number
37743-18-3
SMILES
CN(C)C1=[O+]CCC1(c1ccccc1)c1ccccc1.[Br-]
InChI Key
QJPXLCQSAFQCBD-UHFFFAOYSA-M
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
Names and Synonyms
- Dimethyl(Tetrahydro-3,3-Diphenyl-2-Furylidene)Ammonium Bromide Synonym
- Methanaminium, N-(dihydro-3,3-diphenyl-2(3H)-furanylidene)-N-methyl-, bromide (1:1) Synonym
- Methanaminium, N-(dihydro-3,3-diphenyl-2(3H)-furanylidene)-N-methyl-, bromide Synonym
- Dimethyl(tetrahydro-3,3-diphenyl-2-furylidene)ammonium bromide Synonym
- Dihydro-N,N-dimethyl-3,3-diphenyl-2(3H)-furaniminium bromide Synonym
- 3,3-Diphenyltetrahydrofuran-2-ylidene(dimethyl)ammonium bromide Synonym
- 3,3-Diphenyltetrahydrofuran-2-ylidene(dimethyl)ammoniumbromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.27 g/mol | CAS Common Chemistry |
| 346.26800000000003 g/mol | RDKit | |
| 346.268 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 |
| 14.54 Ų | RDKit | |
| LogP | 0.004300000000000415 | RDKit |
| 0.0043 | RDKit | |
| Molar Refractivity | 81.84200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 345.07282635999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 346.27 g/mol. Edit any field — others recompute live.
