Basic information
- CAS
141660-63-1- Standard SMILES
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NCC(O)CNC(=O)c2c(I)c(NC(=O)[C@@H](C)O)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I- InChIKey
NNZBBKHCMKTQJQ-HWYHXSKPSA-N- Molecular formula
- C31H36I6N6O13
- Average molar mass
- 1,462.1 g/mol
- Monoisotopic mass
- 1,461.6609
Names & identifiers
- Preferred name
- 3-N-(1,3-dihydroxypropan-2-yl)-1-N-[3-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-[[(2R)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
- IUPAC
- 3-N-(1,3-dihydroxypropan-2-yl)-1-N-[3-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-[[(2R)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
- English name
- Iofratol
- Molecular formula
- C31H36I6N6O13
- Molecular weight
- 1462.08
Names & synonyms
3-N-(1,3-dihydroxypropan-2-yl)-1-N-[3-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-[[(2R)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamideSCHEMBL3148360NS00123817N~1~-(1,3-Dihydroxypropan-2-yl)-N~3~-(3-{3-[(1,3-dihydroxypropan-2-yl)carbamoyl]-5-[(2R)-2-hydroxypropanamido]-2,4,6-triiodobenzamido}-2-hydroxypropyl)-5-[(2S)-2-hydroxypropanamido]-2,4,6-triiodobenzene-1,3-dicarboxamideIofratol1,3-Benzenedicarboxamide, N1,N1'-(2-hydroxy-1,3-propanediyl)bis[N3-[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-
Database identifiers
- CAS
141660-63-1- PubChem CID
- 65994
- DTXSID
DTXSID40161785
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 316 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 18
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,280
Physicochemical properties
- FDA UNII
- 16 B407G6F · 016B407G6F
Chemistry & industry
Suppliers4 total
2A PharmaChem USA[email protected]
Leancare Ltd.[email protected]
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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