N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide

C33H35N5O10 — CID 58352513

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide (PubChem CID 58352513) has the molecular formula C33H35N5O10 and a molecular weight of 661.67 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide
• PubChem CID: 58352513
• Molecular Formula: C33H35N5O10
• Molecular Weight: 661.67 g/mol
• Exact Mass: 661.24
• IUPAC Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C33H35N5O10/c34-38-36-11-13-45-15-17-46-16-14-44-12-10-35-30(41)2-1-3-31(42)37-21-4-7-25-24(18-21)32(43)48-33(25)26-8-5-22(39)19-28(26)47-29-20-23(40)6-9-27(29)33/h4-9,18-20,39-40H,1-3,10-17H2,(H,35,41)(H,37,42)
• InChIKey: VWSBYQBFHORTLY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 210.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide?

The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide (CID 58352513) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide.

What is the SMILES notation for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide?

The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide?

The InChIKey is VWSBYQBFHORTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O10/c34-38-36-11-13-45-15-17-46-16-14-44-12-10-35-30(41)2-1-3-31(42)37-21-4-7-25-24(18-21)32(43)48-33(25)26-8-5-22(39)19-28(26)47-29-20-23(40)6-9-27(29)33/h4-9,18-20,39-40H,1-3,10-17H2,(H,35,41)(H,37,42).

What are the key properties of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide?

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide has a molecular weight of 661.67 g/mol, XLogP of 4.25, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide is sourced from PubChem (CID 58352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).