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

C34H40N2O8 — CID 139200651

About 5,18-bis(prop-2-enyl)-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(prop-2-enyl)-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 139200651) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is 5,18-bis(prop-2-enyl)-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(prop-2-enyl)-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: 139200651
• Molecular Formula: C34H40N2O8
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.28
• IUPAC Name: 5,18-bis(prop-2-enyl)-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: C=CCN1CCOc2ccccc2OCCN(CC=C)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H34N2O4.C8H6O4/c1-3-13-27-15-19-29-23-9-5-7-11-25(23)31-21-17-28(14-4-2)18-22-32-26-12-8-6-10-24(26)30-20-16-27;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-12H,1-2,13-22H2;1-4H,(H,9,10)(H,11,12)
• InChIKey: HTIMQNCMWHVRHN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,18-bis(prop-2-enyl)-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(prop-2-enyl)-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 139200651) is 5,18-bis(prop-2-enyl)-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(prop-2-enyl)-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(prop-2-enyl)-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 C=CCN1CCOc2ccccc2OCCN(CC=C)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 5,18-bis(prop-2-enyl)-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 HTIMQNCMWHVRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4.C8H6O4/c1-3-13-27-15-19-29-23-9-5-7-11-25(23)31-21-17-28(14-4-2)18-22-32-26-12-8-6-10-24(26)30-20-16-27;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-12H,1-2,13-22H2;1-4H,(H,9,10)(H,11,12).

What are the key properties of 5,18-bis(prop-2-enyl)-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(prop-2-enyl)-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 604.70 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-bis(prop-2-enyl)-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 139200651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).