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Molecule
Lodoxamide Tromethamine
CAS: 63610-09-3 · C15H17ClN4O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63610-09-3
- Molecular Formula
- C15H17ClN4O9
- Molecular Mass
- 432.77 g/mol
Identifiers
CAS Registry Number
63610-09-3
SMILES
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO
InChI Key
KUGJPYZIWCRREB-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClN3O6.C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);6-8H,1-3,5H2
Names and Synonyms
- Lodoxamide Tromethamine Common Name
- Acetic acid, 2,2′-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, 2,2′-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetate] (2:1) (salt) Synonym
- Lodoxamide tromethamine Synonym
- U 42585E Synonym
- Almide Synonym
- Lodoxamide tromethamine salt Synonym
- Lodoxamide trometamol Synonym
- Alomide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.77 g/mol | CAS Common Chemistry |
| 432.77300000000025 g/mol | RDKit | |
| 432.773 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(NC(=O)C(=O)O)C(Cl)=C(C1)NC(=O)C(=O)O.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClN3O6.C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);6-8H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KUGJPYZIWCRREB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lodoxamide tromethamine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 243.29999999999998 Ų | RDKit |
| 243.3 Ų | RDKit | |
| 231.51 Ų | chempirical lib | |
| LogP | -2.08132 | RDKit |
| -2.0813 | RDKit | |
| Molar Refractivity | 96.87380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 432.0684058039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 432.77 g/mol. Edit any field — others recompute live.
