5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide

C22H32I3N3O11 — CID 19777545

About 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide

5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 19777545) has the molecular formula C22H32I3N3O11 and a molecular weight of 895.22 g/mol. Its IUPAC name is 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 19777545
• Molecular Formula: C22H32I3N3O11
• Molecular Weight: 895.22 g/mol
• Exact Mass: 894.92
• IUPAC Name: 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide
• SMILES: O=C(NC(CO)CC(O)CO)c1c(I)c(C(=O)NC(CO)CC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
• InChI: InChI=1S/C22H32I3N3O11/c23-17-15(21(38)26-10(5-30)3-12(35)7-32)18(24)20(28(1-2-29)14(37)9-34)19(25)16(17)22(39)27-11(6-31)4-13(36)8-33/h10-13,29-36H,1-9H2,(H,26,38)(H,27,39)
• InChIKey: AAUOGAJCAKREQQ-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 240.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.22
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide (CID 19777545) is 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide is O=C(NC(CO)CC(O)CO)c1c(I)c(C(=O)NC(CO)CC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I.

What is the InChIKey of 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is AAUOGAJCAKREQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32I3N3O11/c23-17-15(21(38)26-10(5-30)3-12(35)7-32)18(24)20(28(1-2-29)14(37)9-34)19(25)16(17)22(39)27-11(6-31)4-13(36)8-33/h10-13,29-36H,1-9H2,(H,26,38)(H,27,39).

What are the key properties of 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide?

5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 895.22 g/mol, XLogP of -2.51, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 19777545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).