[1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

C34H42IN6O13P — CID 161484982

About [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

[1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (PubChem CID 161484982) has the molecular formula C34H42IN6O13P and a molecular weight of 900.62 g/mol. Its IUPAC name is [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• PubChem CID: 161484982
• Molecular Formula: C34H42IN6O13P
• Molecular Weight: 900.62 g/mol
• Exact Mass: 900.16
• IUPAC Name: [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• SMILES: CN(CCn1cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn1)c1ccc(-c2cn3cc(I)ccc3n2)cc1
• InChI: InChI=1S/C34H42IN6O13P/c1-39(29-9-6-26(7-10-29)31-20-40-18-27(35)8-11-32(40)36-31)12-13-41-19-28(37-38-41)21-51-34(45)4-2-14-48-16-17-50-33(44)5-3-15-53-55(46,47)54-23-30(52-25-43)22-49-24-42/h6-11,18-20,24-25,30H,2-5,12-17,21-23H2,1H3,(H,46,47)
• InChIKey: RESODQKYYHYZAC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 221.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The IUPAC name of [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (CID 161484982) is [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

What is the SMILES notation for [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The canonical SMILES for [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is CN(CCn1cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn1)c1ccc(-c2cn3cc(I)ccc3n2)cc1.

What is the InChIKey of [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The InChIKey is RESODQKYYHYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42IN6O13P/c1-39(29-9-6-26(7-10-29)31-20-40-18-27(35)8-11-32(40)36-31)12-13-41-19-28(37-38-41)21-51-34(45)4-2-14-48-16-17-50-33(44)5-3-15-53-55(46,47)54-23-30(52-25-43)22-49-24-42/h6-11,18-20,24-25,30H,2-5,12-17,21-23H2,1H3,(H,46,47).

What are the key properties of [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

[1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate has a molecular weight of 900.62 g/mol, XLogP of 3.35, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-N-methylanilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is sourced from PubChem (CID 161484982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).