3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acidbis(6-(methylamino)hexane-1,2,3,4,5-pentol)

3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis(6-(methylamino)hexane-1,2,3,4,5-pentol)

CAS: 54605-45-7

Molecular Formula	`C38H54I6N6O18`
Molecular Weight	1644.3 g/mol
Topological Polar Surface Area	417.0 A2
Hydrogen Bond Donors	18
Hydrogen Bond Acceptors	20
Rotatable Bonds	23
Exact Mass	1643.7762
Heavy Atoms	68
Complexity	1110.0

Chemical Identifiers

CAS Number	54605-45-7
SMILES	`CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I`
InChIKey	`HOBKVSAGFBYKRQ-UHFFFAOYSA-N`

📖 Product Overview

3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acidbis(6-(methylamino)hexane-1,2,3,4,5-pentol) (CAS: 54605-45-7) is a chemical compound with molecular formula C38H54I6N6O18 and molecular weight 1644.3 g/mol. Its IUPAC systematic name is 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis(6-(methylamino)hexane-1,2,3,4,5-pentol). Topological Polar Surface Area 417.0 A2 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 20 Rotatable Bonds 23 Exact Mass 1643.7762 Heavy Atoms 68 Complexity 1110.0 InChI Key: HOBKVSAGFBYKRQ-UHFFFAOYSA-N. SMILES: CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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📚 Academic Support

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Technical Blog Article

Multi-source research profile: chemical properties, regulatory status, and sourcing guide for 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acidbis(6-(methylamino)hexane-1,2,3,4,5-pentol).

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