(1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione

C55H78N2O8 — CID 68612900

About (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione

(1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione (PubChem CID 68612900) has the molecular formula C55H78N2O8 and a molecular weight of 895.24 g/mol. Its IUPAC name is (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione.

Molecular Properties

• Compound Name: (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
• PubChem CID: 68612900
• Molecular Formula: C55H78N2O8
• Molecular Weight: 895.24 g/mol
• Exact Mass: 894.58
• IUPAC Name: (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
• SMILES: CCCCCCCOC1CCC(COc2ccc(/C=C/C(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)/C=C/c3ccc(OCC4CCC(OCCCCCCC)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C55H78N2O8/c1-3-5-7-9-11-35-62-47-29-18-43(19-30-47)39-64-49-25-14-41(15-26-49)13-24-46(58)38-52(51-33-23-45(56)37-53(51)57)55(60,61)54(59)34-22-42-16-27-50(28-17-42)65-40-44-20-31-48(32-21-44)63-36-12-10-8-6-4-2/h13-17,22-28,33-34,37,43-44,47-48,52,60-61H,3-12,18-21,29-32,35-36,38-40,56-57H2,1-2H3/b24-13+,34-22+
• InChIKey: OIUOGCANCKJFMV-BTJJFATFSA-N
• XLogP: 11.42
• TPSA: 163.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.24
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione?

The IUPAC name of (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione (CID 68612900) is (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione.

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

The canonical SMILES for (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione is CCCCCCCOC1CCC(COc2ccc(/C=C/C(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)/C=C/c3ccc(OCC4CCC(OCCCCCCC)CC4)cc3)cc2)CC1.

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

The InChIKey is OIUOGCANCKJFMV-BTJJFATFSA-N. The full InChI is InChI=1S/C55H78N2O8/c1-3-5-7-9-11-35-62-47-29-18-43(19-30-47)39-64-49-25-14-41(15-26-49)13-24-46(58)38-52(51-33-23-45(56)37-53(51)57)55(60,61)54(59)34-22-42-16-27-50(28-17-42)65-40-44-20-31-48(32-21-44)63-36-12-10-8-6-4-2/h13-17,22-28,33-34,37,43-44,47-48,52,60-61H,3-12,18-21,29-32,35-36,38-40,56-57H2,1-2H3/b24-13+,34-22+.

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

(1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione has a molecular weight of 895.24 g/mol, XLogP of 11.42, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,8E)-5-(2,4-diaminophenyl)-1,9-bis[4-[(4-heptoxycyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione is sourced from PubChem (CID 68612900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).