[6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium

C45H90N4O6+2 — CID 102257644

About [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium

[6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium (PubChem CID 102257644) has the molecular formula C45H90N4O6+2 and a molecular weight of 783.24 g/mol. Its IUPAC name is [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium.

Molecular Properties

• Compound Name: [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium
• PubChem CID: 102257644
• Molecular Formula: C45H90N4O6+2
• Molecular Weight: 783.24 g/mol
• Exact Mass: 782.68
• IUPAC Name: [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium
• SMILES: CCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCNC(=O)C([NH3+])CCCC[NH3+])C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-30-38-54-43(51)35-34-41(45(53)55-39-31-24-22-20-18-16-14-12-10-8-6-4-2)49-42(50)33-26-25-29-37-48-44(52)40(47)32-27-28-36-46/h40-41H,3-39,46-47H2,1-2H3,(H,48,52)(H,49,50)/p+2
• InChIKey: KBJQIGALCKTULR-UHFFFAOYSA-P
• XLogP: 8.44
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.24
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium?

The IUPAC name of [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium (CID 102257644) is [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium.

What is the SMILES notation for [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium?

The canonical SMILES for [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium is CCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCNC(=O)C([NH3+])CCCC[NH3+])C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium?

The InChIKey is KBJQIGALCKTULR-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-30-38-54-43(51)35-34-41(45(53)55-39-31-24-22-20-18-16-14-12-10-8-6-4-2)49-42(50)33-26-25-29-37-48-44(52)40(47)32-27-28-36-46/h40-41H,3-39,46-47H2,1-2H3,(H,48,52)(H,49,50)/p+2.

What are the key properties of [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium?

[6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium has a molecular weight of 783.24 g/mol, XLogP of 8.44, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-azaniumyl-1-[[6-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 102257644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).