3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide

CAS

97702-82-4

Catalog Number

ACM97702824

Category

Other Products

Molecular Weight

862.19 g/mol

Molecular Formula

C₂₁H₂₉I₃N₄O₉

MSDS COA Spec Sheet

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Specification

Synonyms

Iosarcol, Iosarcolum, Melitrast, Melitrast (TN), Iosarcolum [INN-Latin], CID65850, D08082, 97702-82-4, 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N((methyl(D-gluco-2,3,4,5,6-pentahydroxyhexyl)carbamoyl)methyl)benzamide

IUPAC Name

3,5-diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide

InChI Key

IWLIBARWYNRYQO-UHFFFAOYSA-N

Boiling Point

1072.562ºC at 760 mmHg

Flash Point

602.464ºC

Density

2.142g/cm³

Exact Mass

861.90700

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The molecular formula is C21H29I3N4O9.

What is the molecular weight of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The molecular weight is 862.2 g/mol.

What is the IUPAC name of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The IUPAC name is 3,5-diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide.

What is the InChI of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The InChI is InChI=1S/C21H29I3N4O9/c1-8(30)25-17-14(22)13(15(23)18(16(17)24)26-9(2)31)21(37)28(4)6-12(34)27(3)5-10(32)19(35)20(36)11(33)7-29/h10-11,19-20,29,32-33,35-36H,5-7H2,1-4H3,(H,25,30)(H,26,31).

What is the InChIKey of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The InChIKey is IWLIBARWYNRYQO-UHFFFAOYSA-N.

What is the canonical SMILES of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES is CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)N(C)CC(C(C(C(CO)O)O)O)O)I)NC(=O)C)I.

What is the DSSTox Substance ID of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The DSSTox Substance ID is DTXSID30869304.

What is the KEGG ID of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The KEGG ID is D08082.

What is the hydrogen bond donor count of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The hydrogen bond donor count is 7.

What is the hydrogen bond acceptor count of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide?

The hydrogen bond acceptor count is 9.