Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

C₂₂H₂₇I₂N₅O₄ — CID 118697660

About Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 118697660) has the molecular formula C₂₂H₂₇I₂N₅O₄ and a molecular weight of 679.30 g/mol. Its IUPAC name is methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 118697660
• Molecular Formula: C₂₂H₂₇I₂N₅O₄
• Molecular Weight: 679.30 g/mol
• Exact Mass: 679.02
• IUPAC Name: methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(I)cc(CN2CCNCCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1
• InChI: InChI=1S/C22H27I2N5O4/c1-32-21(30)19-11-15(23)9-17(26-19)13-28-5-3-25-4-6-29(8-7-28)14-18-10-16(24)12-20(27-18)22(31)33-2/h9-12,25H,3-8,13-14H2,1-2H3
• InChIKey: LBEXNQMRFQEUSE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.30
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (CID 118697660) is methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cc(I)cc(CN2CCNCCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1.

What is the InChIKey of Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is LBEXNQMRFQEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27I2N5O4/c1-32-21(30)19-11-15(23)9-17(26-19)13-28-5-3-25-4-6-29(8-7-28)14-18-10-16(24)12-20(27-18)22(31)33-2/h9-12,25H,3-8,13-14H2,1-2H3.

What are the key properties of Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 679.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 118697660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118697660 — identifiers, structure, computed properties (public domain)

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