Isophthalamic acid, 5,5'-(octamethylenebis(carbonylimino))bis(N-butyl-2,4,6-triiodo-

3-(butylcarbamoyl)-5-[[10-[3-(butylcarbamoyl)-5-carboxy-2,4,6-triiodoanilino]-10-oxodecanoyl]amino]-2,4,6-triiodobenzoic acid

CAS: 13064-72-7

Molecular Formula	`C34H40I6N4O8`
Molecular Weight	1394.1 g/mol
LogP	8.7
Topological Polar Surface Area	191.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	8
Rotatable Bonds	21
Exact Mass	1393.7114
Heavy Atoms	52
Complexity	1130.0

Chemical Identifiers

CAS Number	13064-72-7
SMILES	`CCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCCC)I)I)C(=O)O)I`
InChIKey	`KYZVCOASUJDGKE-UHFFFAOYSA-N`

📖 Product Overview

Isophthalamic acid, 5,5'-(octamethylenebis(carbonylimino))bis(N-butyl-2,4,6-triiodo- (CAS: 13064-72-7) is a chemical compound with molecular formula C34H40I6N4O8 and molecular weight 1394.1 g/mol. Its IUPAC systematic name is 3-(butylcarbamoyl)-5-[[10-[3-(butylcarbamoyl)-5-carboxy-2,4,6-triiodoanilino]-10-oxodecanoyl]amino]-2,4,6-triiodobenzoic acid. LogP 8.7 Topological Polar Surface Area 191.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 8 Rotatable Bonds 21 Exact Mass 1393.7114 Heavy Atoms 52 Complexity 1130.0 InChI Key: KYZVCOASUJDGKE-UHFFFAOYSA-N. SMILES: CCCCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCCC)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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