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Phosphonium, [3-(Dimethylamino)Propyl]Triphenyl-, Bromide, Hydrobromide (1:1:1)
CAS: 27710-82-3 | C23H28Br2NP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27710-82-3
Molecular Formula:
C23H28Br2NP
Molecular Mass:
509.27 g/mol
Names and Synonyms:
Phosphonium, [3-(Dimethylamino)Propyl]Triphenyl-, Bromide, Hydrobromide (1:1:1)
Phosphonium, [3-(dimethylamino)propyl]triphenyl-, bromide, hydrobromide (1:1:1)
Phosphonium, [3-(dimethylamino)propyl]triphenyl-, bromide, hydrobromide
[3-(Dimethylamino)propyl]triphenylphosphonium bromide hydrobromide
Identifiers:
SMILES:
Br.CN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C23H27NP.2BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18H,12,19-20H2,1-2H3;2*1H/q+1;;/p-1
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 | 509.27 g/mol | CAS Common Chemistry |
| 509.2660000000001 g/mol | RDKit | |
| 507.032610726 g/mol | RDKit | |
| Canonical SMILES | [Br-].Br.C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27NP.2BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18H,12,19-20H2,1-2H3;2*1H/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEQVFHFOWYYPBS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, [3-(dimethylamino)propyl]triphenyl-, bromide, hydrobromide (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.5140999999999998 | RDKit |
| Molar Refractivity | 123.50800000000002 | RDKit |
