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5-Acetamido-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide
CAS: 31127-80-7 | C16H20I3N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31127-80-7
Molecular Formula:
C16H20I3N3O7
Molecular Mass:
747.06 g/mol
Names and Synonyms:
5-Acetamido-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide
1,3-Benzenedicarboxamide, 5-(acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
Isophthalamide, 5-acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
5-(Acetylamino)-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
5-Acetylamino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
5-(Acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
Identifiers:
SMILES:
CC(O)=Nc1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
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)
Key Properties
Melting Point
313-321 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 747.06 g/mol | CAS Common Chemistry |
| 747.0620000000001 g/mol | RDKit | |
| 746.8435439799999 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 | RDKit |
