(2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

C26H50N8O14 — CID 129158182

About (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

(2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (PubChem CID 129158182) has the molecular formula C26H50N8O14 and a molecular weight of 698.73 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• PubChem CID: 129158182
• Molecular Formula: C26H50N8O14
• Molecular Weight: 698.73 g/mol
• Exact Mass: 698.34
• IUPAC Name: (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C26H50N8O14/c27-33-31-3-7-43-11-15-47-19-17-45-13-9-41-5-1-29-25(39)23(37)21(35)22(36)24(38)26(40)30-2-6-42-10-14-46-18-20-48-16-12-44-8-4-32-34-28/h21-24,35-38H,1-20H2,(H,29,39)(H,30,40)/t21-,22+,23+,24-
• InChIKey: XRSKDLOCHBUXMS-NVPYSNMXSA-N
• XLogP: -2.58
• TPSA: 310.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.73
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The IUPAC name of (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (CID 129158182) is (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

What is the SMILES notation for (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The canonical SMILES for (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is [N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The InChIKey is XRSKDLOCHBUXMS-NVPYSNMXSA-N. The full InChI is InChI=1S/C26H50N8O14/c27-33-31-3-7-43-11-15-47-19-17-45-13-9-41-5-1-29-25(39)23(37)21(35)22(36)24(38)26(40)30-2-6-42-10-14-46-18-20-48-16-12-44-8-4-32-34-28/h21-24,35-38H,1-20H2,(H,29,39)(H,30,40)/t21-,22+,23+,24-.

What are the key properties of (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

(2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide has a molecular weight of 698.73 g/mol, XLogP of -2.58, 35 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is sourced from PubChem (CID 129158182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).