(1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione

C57H82N2O6 — CID 68614133

About (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione

(1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione (PubChem CID 68614133) has the molecular formula C57H82N2O6 and a molecular weight of 891.29 g/mol. Its IUPAC name is (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione.

Molecular Properties

• Compound Name: (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
• PubChem CID: 68614133
• Molecular Formula: C57H82N2O6
• Molecular Weight: 891.29 g/mol
• Exact Mass: 890.62
• IUPAC Name: (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
• SMILES: CCCCCCCCC1CCC(COc2ccc(/C=C/C(=O)C(O)C(c3ccc(N)cc3N)C(O)C(=O)/C=C/c3ccc(OCC4CCC(CCCCCCCC)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C57H82N2O6/c1-3-5-7-9-11-13-15-42-17-21-46(22-18-42)40-64-49-32-25-44(26-33-49)29-37-53(60)56(62)55(51-36-31-48(58)39-52(51)59)57(63)54(61)38-30-45-27-34-50(35-28-45)65-41-47-23-19-43(20-24-47)16-14-12-10-8-6-4-2/h25-39,42-43,46-47,55-57,62-63H,3-24,40-41,58-59H2,1-2H3/b37-29+,38-30+
• InChIKey: QIDCQQMENOZGSS-UDEUAJILSA-N
• XLogP: 13.09
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.29
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The IUPAC name of (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione (CID 68614133) is (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione.

What is the SMILES notation for (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The canonical SMILES for (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione is CCCCCCCCC1CCC(COc2ccc(/C=C/C(=O)C(O)C(c3ccc(N)cc3N)C(O)C(=O)/C=C/c3ccc(OCC4CCC(CCCCCCCC)CC4)cc3)cc2)CC1.

What is the InChIKey of (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The InChIKey is QIDCQQMENOZGSS-UDEUAJILSA-N. The full InChI is InChI=1S/C57H82N2O6/c1-3-5-7-9-11-13-15-42-17-21-46(22-18-42)40-64-49-32-25-44(26-33-49)29-37-53(60)56(62)55(51-36-31-48(58)39-52(51)59)57(63)54(61)38-30-45-27-34-50(35-28-45)65-41-47-23-19-43(20-24-47)16-14-12-10-8-6-4-2/h25-39,42-43,46-47,55-57,62-63H,3-24,40-41,58-59H2,1-2H3/b37-29+,38-30+.

What are the key properties of (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

(1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione has a molecular weight of 891.29 g/mol, XLogP of 13.09, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione is sourced from PubChem (CID 68614133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).