1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane

C45H75N3O14 — CID 71563363

About 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane

1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane (PubChem CID 71563363) has the molecular formula C45H75N3O14 and a molecular weight of 882.10 g/mol. Its IUPAC name is 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane.

Molecular Properties

• Compound Name: 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane
• PubChem CID: 71563363
• Molecular Formula: C45H75N3O14
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.52
• IUPAC Name: 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane
• SMILES: C=CCOCC(COCC(COCC(CN=[N+]=[N-])OCC(COCC(COCC=C)OCC=C)OCC(COCC=C)OCC=C)OCC(COCC=C)OCC=C)OCC=C
• InChI: InChI=1S/C45H75N3O14/c1-9-17-49-27-40(56-21-13-5)31-54-34-42(61-36-43(58-23-15-7)29-51-19-11-3)33-53-26-39(25-47-48-46)60-38-45(62-37-44(59-24-16-8)30-52-20-12-4)35-55-32-41(57-22-14-6)28-50-18-10-2/h9-16,39-45H,1-8,17-38H2
• InChIKey: KZRQAWCEMVMEQY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 177.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane?

The IUPAC name of 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane (CID 71563363) is 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane.

What is the SMILES notation for 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane?

The canonical SMILES for 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane is C=CCOCC(COCC(COCC(CN=[N+]=[N-])OCC(COCC(COCC=C)OCC=C)OCC(COCC=C)OCC=C)OCC(COCC=C)OCC=C)OCC=C.

What is the InChIKey of 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane?

The InChIKey is KZRQAWCEMVMEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N3O14/c1-9-17-49-27-40(56-21-13-5)31-54-34-42(61-36-43(58-23-15-7)29-51-19-11-3)33-53-26-39(25-47-48-46)60-38-45(62-37-44(59-24-16-8)30-52-20-12-4)35-55-32-41(57-22-14-6)28-50-18-10-2/h9-16,39-45H,1-8,17-38H2.

What are the key properties of 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane?

1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane has a molecular weight of 882.10 g/mol, XLogP of 5.60, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane is sourced from PubChem (CID 71563363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).