3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene

C48H50N6O6 — CID 160837570

About 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene

3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene (PubChem CID 160837570) has the molecular formula C48H50N6O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene.

Molecular Properties

• Compound Name: 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene
• PubChem CID: 160837570
• Molecular Formula: C48H50N6O6
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.38
• IUPAC Name: 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene
• SMILES: [N-]=[N+]=NCC(COCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.[N-]=[N+]=NCC(O)CO
• InChI: InChI=1S/C45H43N3O4.C3H7N3O2/c46-48-47-35-43(50-32-34-52-45(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42)36-49-31-33-51-44(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39;4-6-5-1-3(8)2-7/h1-30,43H,31-36H2;3,7-8H,1-2H2
• InChIKey: SHPJYIKQGJFOSK-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 174.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene?

The IUPAC name of 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene (CID 160837570) is 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene.

What is the SMILES notation for 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene?

The canonical SMILES for 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene is [N-]=[N+]=NCC(COCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.[N-]=[N+]=NCC(O)CO.

What is the InChIKey of 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene?

The InChIKey is SHPJYIKQGJFOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3O4.C3H7N3O2/c46-48-47-35-43(50-32-34-52-45(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42)36-49-31-33-51-44(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39;4-6-5-1-3(8)2-7/h1-30,43H,31-36H2;3,7-8H,1-2H2.

What are the key properties of 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene?

3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene has a molecular weight of 806.96 g/mol, XLogP of 9.37, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene is sourced from PubChem (CID 160837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).