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1,3-Propanediaminium, 2-Hydroxy-N1,N1,N1,N3,N3,N3-Hexamethyl-, Iodide (1:2)
CAS: 123-47-7 | C9H24I2N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
123-47-7
Molecular Formula:
C9H24I2N2O
Molecular Mass:
430.11 g/mol
Names and Synonyms:
1,3-Propanediaminium, 2-Hydroxy-N1,N1,N1,N3,N3,N3-Hexamethyl-, Iodide (1:2)
1,3-Propanediaminium, 2-hydroxy-N1,N1,N1,N3,N3,N3-hexamethyl-, iodide (1:2)
Ammonium, (2-hydroxytrimethylene)bis[trimethyl-, diiodide
1,3-Propanediaminium, 2-hydroxy-N,N,N,N′,N′,N′-hexamethyl-, diiodide
(2-Hydroxytrimethylene)bis[trimethylammonium iodide]
Endoiodin
Endoiodine
Endoyodina
Entodon
Esoiodine
Hexayodina
Iodisan
Prolonium iodide
Propiodal
Yodanodia
Intraiodine
Endojodin
Yodorgan
Iodo-Fluothymina
Iodoxil
Espectona-Gotas
Soluyodina
Intrajodin
2-Hydroxy-N,N,N,N′,N′,N′-hexamethyl-1,3-propane diaminium diiodide
Identifiers:
SMILES:
C[N+](C)(C)CC(O)C[N+](C)(C)C.[I-].[I-]
InChI:
InChI=1S/C9H24N2O.2HI/c1-10(2,3)7-9(12)8-11(4,5)6;;/h9,12H,7-8H2,1-6H3;2*1H/q+2;;/p-2
Key Properties
Melting Point
275 °C (decomp)
CAS Common Chemistry
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 | 430.11 g/mol | CAS Common Chemistry |
| 430.11199999999997 g/mol | RDKit | |
| 429.997809388 g/mol | RDKit | |
| Canonical SMILES | [I-].OC(C[N+](C)(C)C)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H24N2O.2HI/c1-10(2,3)7-9(12)8-11(4,5)6;;/h9,12H,7-8H2,1-6H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOZDOLIXBYLRAC-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 275 °C (decomp) | CAS Common Chemistry |
| Name | 1,3-Propanediaminium, 2-hydroxy-N1,N1,N1,N3,N3,N3-hexamethyl-, iodide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -6.2322999999999995 | RDKit |
| Molar Refractivity | 51.805600000000034 | RDKit |
