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Molecule
1,1-Dimethyl-4-Phenylpiperazinium Iodide
CAS: 54-77-3 · C12H19IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-77-3
- Molecular Formula
- C12H19IN2
- Molecular Mass
- 318.20 g/mol
Identifiers
CAS Registry Number
54-77-3
SMILES
C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChI Key
XFZJGFIKQCCLGK-UHFFFAOYSA-M
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
Names and Synonyms
- 1,1-Dimethyl-4-Phenylpiperazinium Iodide Systematic Name
- Piperazinium, 1,1-dimethyl-4-phenyl-, iodide (1:1) Synonym
- Piperazinium, 1,1-dimethyl-4-phenyl-, iodide Synonym
- 1,1-Dimethyl-4-phenylpiperazinium iodide Synonym
- DMPP iodide Synonym
- N,N-Dimethyl-N′-phenylpiperazinium iodide Synonym
- Dimethylphenylpiperazinium iodide Synonym
- DMPP Synonym
- 1,1-Dimethyl-4-phenylpiperazine iodide Synonym
- DMPP (nicotinic agonist) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.20 g/mol | CAS Common Chemistry |
| 318.202 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 |
| -1.413 | RDKit | |
| Molar Refractivity | 60.49740000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 318.059296608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 318.20 g/mol. Edit any field — others recompute live.
