5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione

C45H79NO4 — CID 167096192

About 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione

5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione (PubChem CID 167096192) has the molecular formula C45H79NO4 and a molecular weight of 698.13 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione.

Molecular Properties

• Compound Name: 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione
• PubChem CID: 167096192
• Molecular Formula: C45H79NO4
• Molecular Weight: 698.13 g/mol
• Exact Mass: 697.60
• IUPAC Name: 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione
• SMILES: C=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCCCN(C)C)CCCCCCCC(=O)OCCC1CCCCC
• InChI: InChI=1S/C45H79NO4/c1-6-9-19-30-41-35-38-49-44(47)33-24-16-12-14-21-27-40(29-23-18-26-37-46(4)5)28-22-15-13-17-25-34-45(48)50-39-36-42(31-20-10-7-2)43(41)32-11-8-3/h40-42H,3,6-7,9-10,12-31,33-39H2,1-2,4-5H3
• InChIKey: CFLUVFYXLIZUMV-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.13
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione?

The IUPAC name of 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione (CID 167096192) is 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione.

What is the SMILES notation for 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione?

The canonical SMILES for 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione is C=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCCCN(C)C)CCCCCCCC(=O)OCCC1CCCCC.

What is the InChIKey of 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione?

The InChIKey is CFLUVFYXLIZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79NO4/c1-6-9-19-30-41-35-38-49-44(47)33-24-16-12-14-21-27-40(29-23-18-26-37-46(4)5)28-22-15-13-17-25-34-45(48)50-39-36-42(31-20-10-7-2)43(41)32-11-8-3/h40-42H,3,6-7,9-10,12-31,33-39H2,1-2,4-5H3.

What are the key properties of 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione?

5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione has a molecular weight of 698.13 g/mol, XLogP of 12.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-buta-1,2,3-trienylidene-18-[5-(dimethylamino)pentyl]-4,6-dipentyl-1,9-dioxacyclohexacosane-10,26-dione is sourced from PubChem (CID 167096192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).