3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide

C16H20I3N3O7 — CID 76966590

About 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide

3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide (PubChem CID 76966590) has the molecular formula C16H20I3N3O7 and a molecular weight of 747.06 g/mol. Its IUPAC name is 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
• PubChem CID: 76966590
• Molecular Formula: C16H20I3N3O7
• Molecular Weight: 747.06 g/mol
• Exact Mass: 746.84
• IUPAC Name: 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
• SMILES: CN(C[C@@H](O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)NC[C@@H](O)CO)c1I
• InChI: InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)/t6-,7-/m1/s1
• InChIKey: ZFOVUHQJAMLXDS-RNFRBKRXSA-N
• XLogP: -0.89
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.06
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide (CID 76966590) is 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide is CN(C[C@@H](O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)NC[C@@H](O)CO)c1I.

What is the InChIKey of 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide?

The InChIKey is ZFOVUHQJAMLXDS-RNFRBKRXSA-N. The full InChI is InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)/t6-,7-/m1/s1.

What are the key properties of 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide?

3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide has a molecular weight of 747.06 g/mol, XLogP of -0.89, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 76966590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).