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Propidium Iodide
CAS: 25535-16-4 | C27H34I2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25535-16-4
Molecular Formula:
C27H34I2N4
Molecular Mass:
668.41 g/mol
Names and Synonyms:
Propidium Iodide
Phenanthridinium, 3,8-diamino-5-[3-(diethylmethylammonio)propyl]-6-phenyl-, iodide (1:2)
Phenanthridinium, 3,8-diamino-5-[3-(diethylmethylammonio)propyl]-6-phenyl-, diiodide
3,8-Diamino-5-(3-diethylaminopropyl)-6-phenylphenanthridinium iodide methiodide
Ammonium, [3-(3,8-diamino-6-phenyl-5-phenanthridinio)propyl]diethylmethyl-, diiodide
Propidium iodide
Propidium diiodide
3,8-Diamino-5-(diethylmethylaminopropyl)-6-phenylphenanthridinium diiodide
Identifiers:
SMILES:
CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1.I.[I-]
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
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 | 668.41 g/mol | CAS Common Chemistry |
| 668.4050000000002 g/mol | RDKit | |
| 668.087293088 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 |
| 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 |
| Molar Refractivity | 146.4284999999999 | RDKit |
