7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide

C45H87N7O6 — CID 167565622

About 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide

7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide (PubChem CID 167565622) has the molecular formula C45H87N7O6 and a molecular weight of 822.23 g/mol. Its IUPAC name is 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide.

Molecular Properties

• Compound Name: 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide
• PubChem CID: 167565622
• Molecular Formula: C45H87N7O6
• Molecular Weight: 822.23 g/mol
• Exact Mass: 821.67
• IUPAC Name: 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide
• SMILES: CCCCNCC(=O)C(CC(=O)NCCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CC(=O)CCCC)C(=O)NCCN(C)CCN(C)C
• InChI: InChI=1S/C45H87N7O6/c1-14-17-19-38(53)29-35(16-3)42(57)45(6,7)33-37(43(58)48-22-24-52(13)28-26-50(10)11)30-40(55)44(4,5)32-36(39(54)34-46-20-18-15-2)31-41(56)47-21-23-51(12)27-25-49(8)9/h35-37,46H,14-34H2,1-13H3,(H,47,56)(H,48,58)
• InChIKey: IIPKFQJJFXVGIJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 151.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.23
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide?

The IUPAC name of 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide (CID 167565622) is 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide.

What is the SMILES notation for 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide?

The canonical SMILES for 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide is CCCCNCC(=O)C(CC(=O)NCCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC)CC(=O)CCCC)C(=O)NCCN(C)CCN(C)C.

What is the InChIKey of 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide?

The InChIKey is IIPKFQJJFXVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87N7O6/c1-14-17-19-38(53)29-35(16-3)42(57)45(6,7)33-37(43(58)48-22-24-52(13)28-26-50(10)11)30-40(55)44(4,5)32-36(39(54)34-46-20-18-15-2)31-41(56)47-21-23-51(12)27-25-49(8)9/h35-37,46H,14-34H2,1-13H3,(H,47,56)(H,48,58).

What are the key properties of 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide?

7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide has a molecular weight of 822.23 g/mol, XLogP of 4.32, 36 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide is sourced from PubChem (CID 167565622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).