6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate

C38H67N3O4 — CID 165381299

About 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate

6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate (PubChem CID 165381299) has the molecular formula C38H67N3O4 and a molecular weight of 629.97 g/mol. Its IUPAC name is 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate.

Molecular Properties

• Compound Name: 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
• PubChem CID: 165381299
• Molecular Formula: C38H67N3O4
• Molecular Weight: 629.97 g/mol
• Exact Mass: 629.51
• IUPAC Name: 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
• SMILES: CC(C)=CCCC(C)CC(=O)OCCCCCCN(CCCCCCOC(=O)CC(C)CCC=C(C)C)CCCn1ccnc1
• InChI: InChI=1S/C38H67N3O4/c1-33(2)18-15-20-35(5)30-37(42)44-28-13-9-7-11-23-40(25-17-26-41-27-22-39-32-41)24-12-8-10-14-29-45-38(43)31-36(6)21-16-19-34(3)4/h18-19,22,27,32,35-36H,7-17,20-21,23-26,28-31H2,1-6H3
• InChIKey: GEQGYWCGWJACLR-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.97
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate?

The IUPAC name of 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate (CID 165381299) is 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate.

What is the SMILES notation for 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate?

The canonical SMILES for 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=O)OCCCCCCN(CCCCCCOC(=O)CC(C)CCC=C(C)C)CCCn1ccnc1.

What is the InChIKey of 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate?

The InChIKey is GEQGYWCGWJACLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N3O4/c1-33(2)18-15-20-35(5)30-37(42)44-28-13-9-7-11-23-40(25-17-26-41-27-22-39-32-41)24-12-8-10-14-29-45-38(43)31-36(6)21-16-19-34(3)4/h18-19,22,27,32,35-36H,7-17,20-21,23-26,28-31H2,1-6H3.

What are the key properties of 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate?

6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate has a molecular weight of 629.97 g/mol, XLogP of 9.33, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 165381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).