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Molecule
5-Acetamido-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide
CAS: 31127-80-7 · C16H20I3N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31127-80-7
- Molecular Formula
- C16H20I3N3O7
- Molecular Mass
- 747.06 g/mol
Identifiers
CAS Registry Number
31127-80-7
SMILES
CC(O)=Nc1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
BHCBLTRDEYPMFZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
Names and Synonyms
- 5-Acetamido-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide Synonym
- 1,3-Benzenedicarboxamide, 5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- Isophthalamide, 5-acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 5-(Acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- 5-Acetylamino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide Synonym
- 5-(Acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 747.06 g/mol | CAS Common Chemistry |
| 747.0620000000001 g/mol | RDKit | |
| 747.062 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(O)CO)C1=C(I)C(NC(=O)C)=C(I)C(C(=O)NCC(O)CO)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25) | CAS Common Chemistry |
| InChI Key | InChIKey=BHCBLTRDEYPMFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313-321 °C | CAS Common Chemistry |
| Name | 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 178.69 Ų | RDKit |
| LogP | 1.4239 | RDKit |
| Molar Refractivity | 134.2416 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 746.8435439799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 747.06 g/mol. Edit any field — others recompute live.
