2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
Basic information
- CAS
141849-44-7- Standard SMILES
CC(=O)N(CC(C)N(C(C)=O)C(C)=O)CC(Cc1ccc(N=C=S)cc1)N(C(C)=O)C(C)=O- InChIKey
XKWMWKSTOBNCPW-UHFFFAOYSA-N- Molecular formula
- C23H30N4O5S
- Average molar mass
- 474.6 g/mol
- Monoisotopic mass
- 474.19369124
Overview
a bifunctional chelating agent
Names & identifiers
- Preferred name
- 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
- IUPAC
- N-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide
- English name
- 2-(4-isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
- Molecular formula
- C23H30N4O5S
- Molecular weight
- 474.57
Names & synonyms
141849-44-72-(p-Scn-Bz)-6-methyl-dtpa2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acidRefChem:844421b4M-DTPAMx-DTPAN-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamideSCHEMBL29374865DTXSID90931213Acetamide, N-(2-(diacetylamino)-3-(4-isocyanatophenyl)propyl)-N-(2-(diacetylamino)propyl)-N-Acetyl-N-(1-{acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino}propan-2-yl)acetamideN-Acetyl-N-(1-{N-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]acetamido}propan-2-yl)acetamide
Show more names
Acetamide, N-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]- (9CI)
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 775
Physicochemical properties
- Boiling point
- 679.3 · 679.3±55.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- -0.78 · -0.78±0.70(Predicted)
- HS Code
- 2930909099 · 2930909099
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2930909099
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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