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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
Discover Molecule Insights

FINISHED DOSAGE FORMULATIONS

2 FDF Dossiers, 2 FDA Orange Book

2 FDF Dossiers
2 FDA Orange Book

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Chemistry

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Also known as:

Molecular Formula

C₄₀H₆₀I₆N₄O₂₀

Molecular Weight

1678.3 g/mol

InChI Key

LNBGFESBSAEKAE-UHFFFAOYSA-N

1 2D Structure

Methylglucamine Iodoxamate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol

2.1.2 InChI

InChI=1S/C26H26I6N2O10.2C7H17NO5/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);2*4-13H,2-3H2,1H3

2.1.3 InChI Key

LNBGFESBSAEKAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₀I₆N₄O₂₀
Molecular Weight	1678.3 g/mol
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	31
Exact Mass	1677.8069 g/mol
Monoisotopic Mass	1677.8069 g/mol
Topological Polar Surface Area	396 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3