8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione

C40H44N4O4 — CID 136656349

About 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione

8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione (PubChem CID 136656349) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione.

Molecular Properties

• Compound Name: 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione
• PubChem CID: 136656349
• Molecular Formula: C40H44N4O4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.34
• IUPAC Name: 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione
• SMILES: CCCCCCCC/N=c1\cc2c(=O)[nH]c(O)c3ccc4c5/c(=N/CCCCCCCC)cc6c(=O)[nH]c(O)c7ccc(c1c4c32)c5c76
• InChI: InChI=1S/C40H44N4O4/c1-3-5-7-9-11-13-19-41-29-21-27-31-25(37(45)43-39(27)47)18-16-24-34-30(42-20-14-12-10-8-6-4-2)22-28-32-26(38(46)44-40(28)48)17-15-23(36(32)34)33(29)35(24)31/h15-18,21-22,45-46H,3-14,19-20H2,1-2H3,(H,43,47)(H,44,48)/b41-29+,42-30+
• InChIKey: LXDPRADOPXNSGT-ZOZONKMWSA-N
• XLogP: 8.23
• TPSA: 130.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The IUPAC name of 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione (CID 136656349) is 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione.

What is the SMILES notation for 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The canonical SMILES for 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione is CCCCCCCC/N=c1\cc2c(=O)[nH]c(O)c3ccc4c5/c(=N/CCCCCCCC)cc6c(=O)[nH]c(O)c7ccc(c1c4c32)c5c76.

What is the InChIKey of 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The InChIKey is LXDPRADOPXNSGT-ZOZONKMWSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-3-5-7-9-11-13-19-41-29-21-27-31-25(37(45)43-39(27)47)18-16-24-34-30(42-20-14-12-10-8-6-4-2)22-28-32-26(38(46)44-40(28)48)17-15-23(36(32)34)33(29)35(24)31/h15-18,21-22,45-46H,3-14,19-20H2,1-2H3,(H,43,47)(H,44,48)/b41-29+,42-30+.

What are the key properties of 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione has a molecular weight of 644.82 g/mol, XLogP of 8.23, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,19-dihydroxy-14,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione is sourced from PubChem (CID 136656349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).