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Molecule
1-[3-(Dimethylamino)Propyl]-3-Ethylcarbodiimide Methiodide
CAS: 22572-40-3 · C9H20IN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22572-40-3
- Molecular Formula
- C9H20IN3
- Molecular Mass
- 297.18 g/mol
Identifiers
CAS Registry Number
22572-40-3
SMILES
CCN=C=NCCC[N+](C)(C)C.[I-]
InChI Key
AGSKWMRPXWHSPF-UHFFFAOYSA-M
InChI
InChI=1S/C9H20N3.HI/c1-5-10-9-11-7-6-8-12(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- 1-[3-(Dimethylamino)Propyl]-3-Ethylcarbodiimide Methiodide Systematic Name
- 1-Propanaminium, 3-[(ethylcarbonimidoyl)amino]-N,N,N-trimethyl-, iodide (1:1) Synonym
- Ammonium, [3-[(ethylimidocarbonyl)amino]propyl]trimethyl-, iodide Synonym
- 1-Propanaminium, 3-[(ethylcarbonimidoyl)amino]-N,N,N-trimethyl-, iodide Synonym
- [3-[(Ethylimidocarbonyl)amino]propyl]trimethylammonium iodide Synonym
- 1-Ethyl-3-[3-(trimethylammonio)propyl]carbodiimide iodide Synonym
- 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide methiodide Synonym
- 1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide methiodide Synonym
- N-[3-(Dimethylamino)propyl]-N′-ethylcarbodiimide methiodide Synonym
- (3-[[(Ethylimino)methylidene]amino]propyl)trimethylazanium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.18 g/mol | CAS Common Chemistry |
| 297.18399999999997 g/mol | RDKit | |
| 297.184 g/mol | RDKit | |
| Canonical SMILES | [I-].C(=NCC)=NCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N3.HI/c1-5-10-9-11-7-6-8-12(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGSKWMRPXWHSPF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide methiodide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | -1.7194999999999963 | RDKit |
| -1.7195 | RDKit | |
| Molar Refractivity | 52.78740000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 297.07019564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 297.18 g/mol. Edit any field — others recompute live.
