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Molecule
5-Amino-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide
CAS: 76801-93-9 · C14H18I3N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76801-93-9
- Molecular Formula
- C14H18I3N3O6
- Molecular Mass
- 705.03 g/mol
Identifiers
CAS Registry Number
76801-93-9
SMILES
Nc1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
KAEGSAWWVYMWIQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
Names and Synonyms
- 5-Amino-N,N′-Bis(2,3-Dihydroxypropyl)-2,4,6-Triiodoisophthalamide Synonym
- 1,3-Benzenedicarboxamide, 5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 1,3-Benzenedicarboxamide, 5-amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide Synonym
- 3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline Synonym
- 5-Amino-2,4,6-triiodo-N,N′-bis(2,3-dihydroxypropyl)isophthalamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 705.03 g/mol | CAS Common Chemistry |
| 705.0250000000002 g/mol | RDKit | |
| 705.025 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(O)CO)C1=C(I)C(N)=C(I)C(C(=O)NCC(O)CO)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26) | CAS Common Chemistry |
| InChI Key | InChIKey=KAEGSAWWVYMWIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 172.12 Ų | RDKit |
| LogP | 0.3982000000000004 | RDKit |
| 0.3982 | RDKit | |
| Molar Refractivity | 123.25620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 704.8329792960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 705.03 g/mol. Edit any field — others recompute live.
