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Molecule
Isopropamide Iodide
CAS: 71-81-8 · C23H33IN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71-81-8
- Molecular Formula
- C23H33IN2O
- Molecular Mass
- 480.43 g/mol
Identifiers
CAS Registry Number
71-81-8
SMILES
CC(C)[N+](C)(CCC(C(=N)[O-])(c1ccccc1)c1ccccc1)C(C)C.I
InChI Key
BFSMWENDZZIWPW-UHFFFAOYSA-N
InChI
InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
Names and Synonyms
- Isopropamide Iodide Synonym
- Benzenepropanaminium, γ-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, iodide (1:1) Synonym
- (3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethylammonium iodide Synonym
- Ammonium, (3-carbamoyl-3,3-diphenylpropyl)diisopropylmethyl-, iodide Synonym
- Benzenepropanaminium, γ-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, iodide Synonym
- R 79 Synonym
- SKF 4740 Synonym
- Darbid Synonym
- 2,2-Diphenyl-4-diisopropylaminobutyramide methiodide Synonym
- Isopropamide iodide Synonym
- Priamide Synonym
- Dipramid Synonym
- Dipramide Synonym
- Sanulcin Synonym
- Tyrimide Synonym
- Isamid Synonym
- Marygin-M Synonym
- 5579 MD Synonym
- Piaccamide Synonym
- Priazimide Synonym
- Isoproponum iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.43 g/mol | CAS Common Chemistry |
| 480.4340000000001 g/mol | RDKit | |
| 480.434 g/mol | RDKit | |
| Canonical SMILES | [I-].O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC[N+](C)(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BFSMWENDZZIWPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C (decomp) | CAS Common Chemistry |
| Name | Isopropamide iodide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.91 Ų | RDKit |
| LogP | 4.581770000000004 | RDKit |
| 4.5818 | RDKit | |
| Molar Refractivity | 122.74610000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 480.163761676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 480.43 g/mol. Edit any field — others recompute live.
