5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid

C36H48N2O10 — CID 139200650

About 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid

5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid (PubChem CID 139200650) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid.

Molecular Properties

• Compound Name: 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
• PubChem CID: 139200650
• Molecular Formula: C36H48N2O10
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.33
• IUPAC Name: 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
• SMILES: CCOCCN1CCOc2ccccc2OCCN(CCOCC)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H42N2O6.C8H6O4/c1-3-31-19-13-29-15-21-33-25-9-5-7-11-27(25)35-23-17-30(14-20-32-4-2)18-24-36-28-12-8-6-10-26(28)34-22-16-29;9-7(10)5-1-2-6(4-3-5)8(11)12/h5-12H,3-4,13-24H2,1-2H3;1-4H,(H,9,10)(H,11,12)
• InChIKey: RMTKBCZERBQZDI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?

The IUPAC name of 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid (CID 139200650) is 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid.

What is the SMILES notation for 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?

The canonical SMILES for 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid is CCOCCN1CCOc2ccccc2OCCN(CCOCC)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?

The InChIKey is RMTKBCZERBQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6.C8H6O4/c1-3-31-19-13-29-15-21-33-25-9-5-7-11-27(25)35-23-17-30(14-20-32-4-2)18-24-36-28-12-8-6-10-26(28)34-22-16-29;9-7(10)5-1-2-6(4-3-5)8(11)12/h5-12H,3-4,13-24H2,1-2H3;1-4H,(H,9,10)(H,11,12).

What are the key properties of 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?

5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid has a molecular weight of 668.78 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-bis(2-ethoxyethyl)-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid is sourced from PubChem (CID 139200650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).