BRN 2800963

3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid

CAS: 51134-96-4

Molecular Formula	`C34H40I6N4O12`
Molecular Weight	1458.1 g/mol
LogP	3.4
Topological Polar Surface Area	228.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	12
Rotatable Bonds	25
Exact Mass	1457.691
Heavy Atoms	56
Complexity	1200.0

Chemical Identifiers

CAS Number	51134-96-4
SMILES	`CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I`
InChIKey	`KUZJTMNFNORLJY-UHFFFAOYSA-N`

📖 Product Overview

BRN 2800963 (CAS: 51134-96-4) is a chemical compound with molecular formula C34H40I6N4O12 and molecular weight 1458.1 g/mol. Its IUPAC systematic name is 3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid. LogP 3.4 Topological Polar Surface Area 228.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12 Rotatable Bonds 25 Exact Mass 1457.691 Heavy Atoms 56 Complexity 1200.0 InChI Key: KUZJTMNFNORLJY-UHFFFAOYSA-N. SMILES: CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I.

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