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Molecule
Propidium Iodide
CAS: 25535-16-4 · C27H34I2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25535-16-4
- Molecular Formula
- C27H34I2N4
- Molecular Mass
- 668.41 g/mol
Identifiers
CAS Registry Number
25535-16-4
SMILES
CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1.I.[I-]
InChI Key
XJMOSONTPMZWPB-UHFFFAOYSA-M
InChI
InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1
Names and Synonyms
- Propidium Iodide Synonym
- Phenanthridinium, 3,8-diamino-5-[3-(diethylmethylammonio)propyl]-6-phenyl-, iodide (1:2) Synonym
- Phenanthridinium, 3,8-diamino-5-[3-(diethylmethylammonio)propyl]-6-phenyl-, diiodide Synonym
- 3,8-Diamino-5-(3-diethylaminopropyl)-6-phenylphenanthridinium iodide methiodide Synonym
- Ammonium, [3-(3,8-diamino-6-phenyl-5-phenanthridinio)propyl]diethylmethyl-, diiodide Synonym
- Propidium iodide Synonym
- Propidium diiodide Synonym
- 3,8-Diamino-5-(diethylmethylaminopropyl)-6-phenylphenanthridinium diiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 668.41 g/mol | CAS Common Chemistry |
| 668.4050000000002 g/mol | RDKit | |
| 668.405 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propidium_iodide | CAS Common Chemistry |
| Canonical SMILES | [I-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CCC[N+](C)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJMOSONTPMZWPB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Propidium iodide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.8 Ų | RDKit |
| LogP | 2.9732700000000007 | RDKit |
| 2.9733 | RDKit | |
| Molar Refractivity | 146.4284999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 668.087293088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 668.41 g/mol. Edit any field — others recompute live.
