(3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane

C28H54N6O4 — CID 130187926

About (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane

(3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane (PubChem CID 130187926) has the molecular formula C28H54N6O4 and a molecular weight of 538.78 g/mol. Its IUPAC name is (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane.

Molecular Properties

• Compound Name: (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane
• PubChem CID: 130187926
• Molecular Formula: C28H54N6O4
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.42
• IUPAC Name: (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane
• SMILES: CCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(CN=[N+]=[N-])[C@H](C)[C@H](C)C1N=[N+]=[N-])OC
• InChI: InChI=1S/C28H54N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-25(35-4)22-37-28-27(32-34-30)24(3)23(2)26(38-28)20-31-33-29/h23-28H,5-22H2,1-4H3/t23-,24+,25?,26?,27?,28-/m1/s1
• InChIKey: ZJJFLKHJRRBCLZ-QRYKNXMKSA-N
• XLogP: 8.50
• TPSA: 134.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane?

The IUPAC name of (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane (CID 130187926) is (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane.

What is the SMILES notation for (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane?

The canonical SMILES for (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane is CCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(CN=[N+]=[N-])[C@H](C)[C@H](C)C1N=[N+]=[N-])OC.

What is the InChIKey of (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane?

The InChIKey is ZJJFLKHJRRBCLZ-QRYKNXMKSA-N. The full InChI is InChI=1S/C28H54N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-25(35-4)22-37-28-27(32-34-30)24(3)23(2)26(38-28)20-31-33-29/h23-28H,5-22H2,1-4H3/t23-,24+,25?,26?,27?,28-/m1/s1.

What are the key properties of (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane?

(3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane has a molecular weight of 538.78 g/mol, XLogP of 8.50, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane is sourced from PubChem (CID 130187926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).