3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide

C59H95N3O6 — CID 157218200

About 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide

3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide (PubChem CID 157218200) has the molecular formula C59H95N3O6 and a molecular weight of 942.42 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide
• PubChem CID: 157218200
• Molecular Formula: C59H95N3O6
• Molecular Weight: 942.42 g/mol
• Exact Mass: 941.72
• IUPAC Name: 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/OCCC(=O)CCCCN(C)CCOCCOCCN(C)CCCNC(=O)CCO/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C59H95N3O6/c1-48(27-29-55-52(5)24-17-33-58(55,7)8)20-15-22-50(3)46-67-40-31-54(63)26-13-14-36-61(11)38-42-65-44-45-66-43-39-62(12)37-19-35-60-57(64)32-41-68-47-51(4)23-16-21-49(2)28-30-56-53(6)25-18-34-59(56,9)10/h15-16,20-23,27-30,46-47H,13-14,17-19,24-26,31-45H2,1-12H3,(H,60,64)/b22-15+,23-16+,29-27+,30-28+,48-20+,49-21+,50-46+,51-47+
• InChIKey: WZSDTLWULIIJON-BERXRMANSA-N
• XLogP: 12.92
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.42
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide?

The IUPAC name of 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide (CID 157218200) is 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide.

What is the SMILES notation for 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide?

The canonical SMILES for 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/OCCC(=O)CCCCN(C)CCOCCOCCN(C)CCCNC(=O)CCO/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide?

The InChIKey is WZSDTLWULIIJON-BERXRMANSA-N. The full InChI is InChI=1S/C59H95N3O6/c1-48(27-29-55-52(5)24-17-33-58(55,7)8)20-15-22-50(3)46-67-40-31-54(63)26-13-14-36-61(11)38-42-65-44-45-66-43-39-62(12)37-19-35-60-57(64)32-41-68-47-51(4)23-16-21-49(2)28-30-56-53(6)25-18-34-59(56,9)10/h15-16,20-23,27-30,46-47H,13-14,17-19,24-26,31-45H2,1-12H3,(H,60,64)/b22-15+,23-16+,29-27+,30-28+,48-20+,49-21+,50-46+,51-47+.

What are the key properties of 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide?

3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide has a molecular weight of 942.42 g/mol, XLogP of 12.92, 34 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-N-[3-[2-[2-[2-[[7-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenoxy]-5-oxoheptyl]-methylamino]ethoxy]ethoxy]ethyl-methylamino]propyl]propanamide is sourced from PubChem (CID 157218200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).