5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide

C17H12I3N3O8 — CID 141467535

IUPAC5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide
SMILESCN(Cc1coc(=O)o1)C(=O)c1c(I)c(N)c(I)c(C(=O)NCc2coc(=O)o2)c1I
InChIInChI=1S/C17H12I3N3O8/c1-23(3-7-5-29-17(27)31-7)15(25)9-10(18)8(11(19)13(21)12(9)20)14(24)22-2-6-4-28-16(26)30-6/h4-5H,2-3,21H2,1H3,(H,22,24)
InChIKeyVYDAZSYZIDFXDE-UHFFFAOYSA-N
MW767.01 g/mol
LogP2.38
Rot. Bonds6

About 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide

5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 141467535) has the molecular formula C17H12I3N3O8 and a molecular weight of 767.01 g/mol. Its IUPAC name is 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID141467535
Molecular FormulaC17H12I3N3O8
Molecular Weight767.01 g/mol
Exact Mass766.78
IUPAC Name5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide
SMILESCN(Cc1coc(=O)o1)C(=O)c1c(I)c(N)c(I)c(C(=O)NCc2coc(=O)o2)c1I
InChIInChI=1S/C17H12I3N3O8/c1-23(3-7-5-29-17(27)31-7)15(25)9-10(18)8(11(19)13(21)12(9)20)14(24)22-2-6-4-28-16(26)30-6/h4-5H,2-3,21H2,1H3,(H,22,24)
InChIKeyVYDAZSYZIDFXDE-UHFFFAOYSA-N
XLogP2.38
TPSA162.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.01
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide (CID 141467535) is 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide is CN(Cc1coc(=O)o1)C(=O)c1c(I)c(N)c(I)c(C(=O)NCc2coc(=O)o2)c1I.
What is the InChIKey of 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is VYDAZSYZIDFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I3N3O8/c1-23(3-7-5-29-17(27)31-7)15(25)9-10(18)8(11(19)13(21)12(9)20)14(24)22-2-6-4-28-16(26)30-6/h4-5H,2-3,21H2,1H3,(H,22,24).
What are the key properties of 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide?
5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 767.01 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4,6-triiodo-3-N-methyl-1-N,3-N-bis[(2-oxo-1,3-dioxol-4-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 141467535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).