3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide

C53H106N6O3 — CID 91086867

About 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide

3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide (PubChem CID 91086867) has the molecular formula C53H106N6O3 and a molecular weight of 875.47 g/mol. Its IUPAC name is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide
• PubChem CID: 91086867
• Molecular Formula: C53H106N6O3
• Molecular Weight: 875.47 g/mol
• Exact Mass: 874.83
• IUPAC Name: 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide
• SMILES: CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CC/C(C)=N/CC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C53H106N6O3/c1-22-49(12,13)37-53(20,21)41-57-45(62)25-31-58(30-24-42(2)54-38-50(14,15)34-46(3,4)5)28-23-29-59(32-26-43(60)55-39-51(16,17)35-47(6,7)8)33-27-44(61)56-40-52(18,19)36-48(9,10)11/h22-41H2,1-21H3,(H,55,60)(H,56,61)(H,57,62)/b54-42+
• InChIKey: DCSCGMARULHJEO-ORVKXHLWSA-N
• XLogP: 11.59
• TPSA: 106.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.47
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide (CID 91086867) is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

What is the SMILES notation for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The canonical SMILES for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CC/C(C)=N/CC(C)(C)CC(C)(C)C.

What is the InChIKey of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

The InChIKey is DCSCGMARULHJEO-ORVKXHLWSA-N. The full InChI is InChI=1S/C53H106N6O3/c1-22-49(12,13)37-53(20,21)41-57-45(62)25-31-58(30-24-42(2)54-38-50(14,15)34-46(3,4)5)28-23-29-59(32-26-43(60)55-39-51(16,17)35-47(6,7)8)33-27-44(61)56-40-52(18,19)36-48(9,10)11/h22-41H2,1-21H3,(H,55,60)(H,56,61)(H,57,62)/b54-42+.

What are the key properties of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide?

3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide has a molecular weight of 875.47 g/mol, XLogP of 11.59, 30 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-[3-(2,2,4,4-tetramethylpentylimino)butyl]amino]-N-(2,2,4,4-tetramethylhexyl)propanamide is sourced from PubChem (CID 91086867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).