2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide

C44H85N7O6 — CID 167561779

About 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide

2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide (PubChem CID 167561779) has the molecular formula C44H85N7O6 and a molecular weight of 808.21 g/mol. Its IUPAC name is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide.

Molecular Properties

• Compound Name: 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide
• PubChem CID: 167561779
• Molecular Formula: C44H85N7O6
• Molecular Weight: 808.21 g/mol
• Exact Mass: 807.66
• IUPAC Name: 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide
• SMILES: CCCCNC(=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/C44H85N7O6/c1-14-17-19-37(52)29-34(16-3)40(55)44(6,7)33-35(41(56)47-22-24-51(13)28-26-49(10)11)30-38(53)43(4,5)32-36(42(57)46-20-18-15-2)31-39(54)45-21-23-50(12)27-25-48(8)9/h34-36H,14-33H2,1-13H3,(H,45,54)(H,46,57)(H,47,56)
• InChIKey: SBWNUDBQALYMBB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 151.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.21
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide?

The IUPAC name of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide (CID 167561779) is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide.

What is the SMILES notation for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide?

The canonical SMILES for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide is CCCCNC(=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 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide?

The InChIKey is SBWNUDBQALYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85N7O6/c1-14-17-19-37(52)29-34(16-3)40(55)44(6,7)33-35(41(56)47-22-24-51(13)28-26-49(10)11)30-38(53)43(4,5)32-36(42(57)46-20-18-15-2)31-39(54)45-21-23-50(12)27-25-48(8)9/h34-36H,14-33H2,1-13H3,(H,45,54)(H,46,57)(H,47,56).

What are the key properties of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide?

2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide has a molecular weight of 808.21 g/mol, XLogP of 4.28, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide is sourced from PubChem (CID 167561779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).