(Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine

C28H47NO7 — CID 88834533

About (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine

(Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine (PubChem CID 88834533) has the molecular formula C28H47NO7 and a molecular weight of 509.68 g/mol. Its IUPAC name is (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine.

Molecular Properties

• Compound Name: (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine
• PubChem CID: 88834533
• Molecular Formula: C28H47NO7
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.34
• IUPAC Name: (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine
• SMILES: CCCCCCCCCCO/N=C(/C)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C28H47NO7/c1-3-4-5-6-7-8-9-10-13-36-29-25(2)26-11-12-27-28(24-26)35-23-21-33-19-17-31-15-14-30-16-18-32-20-22-34-27/h11-12,24H,3-10,13-23H2,1-2H3/b29-25-
• InChIKey: USKNIOSGZDDUPD-GNVQSUKOSA-N
• XLogP: 5.41
• TPSA: 76.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine?

The IUPAC name of (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine (CID 88834533) is (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine.

What is the SMILES notation for (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine?

The canonical SMILES for (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine is CCCCCCCCCCO/N=C(/C)c1ccc2c(c1)OCCOCCOCCOCCOCCO2.

What is the InChIKey of (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine?

The InChIKey is USKNIOSGZDDUPD-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H47NO7/c1-3-4-5-6-7-8-9-10-13-36-29-25(2)26-11-12-27-28(24-26)35-23-21-33-19-17-31-15-14-30-16-18-32-20-22-34-27/h11-12,24H,3-10,13-23H2,1-2H3/b29-25-.

What are the key properties of (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine?

(Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine has a molecular weight of 509.68 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-decoxy-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanimine is sourced from PubChem (CID 88834533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).