Back to Search
1,1-Dimethyl-4-Phenylpiperazinium Iodide
CAS: 54-77-3 | C12H19IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-77-3
Molecular Formula:
C12H19IN2
Molecular Mass:
318.20 g/mol
Names and Synonyms:
1,1-Dimethyl-4-Phenylpiperazinium Iodide
Piperazinium, 1,1-dimethyl-4-phenyl-, iodide (1:1)
Piperazinium, 1,1-dimethyl-4-phenyl-, iodide
1,1-Dimethyl-4-phenylpiperazinium iodide
DMPP iodide
N,N-Dimethyl-N′-phenylpiperazinium iodide
Dimethylphenylpiperazinium iodide
DMPP
1,1-Dimethyl-4-phenylpiperazine iodide
DMPP (nicotinic agonist)
Identifiers:
SMILES:
C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChI:
InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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 | 318.20 g/mol | CAS Common Chemistry |
| 318.202 g/mol | RDKit | |
| 318.059296608 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC(=CC1)N2CC[N+](C)(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XFZJGFIKQCCLGK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1,1-Dimethyl-4-phenylpiperazinium iodide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | -1.412999999999997 | RDKit |
| Molar Refractivity | 60.49740000000005 | RDKit |
