[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium

C42H85N4O4+ — CID 101025166

About [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium

[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium (PubChem CID 101025166) has the molecular formula C42H85N4O4+ and a molecular weight of 710.17 g/mol. Its IUPAC name is [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
• PubChem CID: 101025166
• Molecular Formula: C42H85N4O4+
• Molecular Weight: 710.17 g/mol
• Exact Mass: 709.66
• IUPAC Name: [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
• SMILES: CCCCCCCCCCCNC(=O)CCC(NC(=O)CCCCCCCCCC[N+](C)(C)CCO)C(=O)NCCCCCCCCCCC
• InChI: InChI=1S/C42H84N4O4/c1-5-7-9-11-13-16-20-24-28-34-43-40(48)33-32-39(42(50)44-35-29-25-21-17-14-12-10-8-6-2)45-41(49)31-27-23-19-15-18-22-26-30-36-46(3,4)37-38-47/h39,47H,5-38H2,1-4H3,(H2-,43,44,45,48,49,50)/p+1
• InChIKey: SUNKJBUDZWFPQE-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.17
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium?

The IUPAC name of [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium (CID 101025166) is [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium.

What is the SMILES notation for [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium?

The canonical SMILES for [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium is CCCCCCCCCCCNC(=O)CCC(NC(=O)CCCCCCCCCC[N+](C)(C)CCO)C(=O)NCCCCCCCCCCC.

What is the InChIKey of [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium?

The InChIKey is SUNKJBUDZWFPQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H84N4O4/c1-5-7-9-11-13-16-20-24-28-34-43-40(48)33-32-39(42(50)44-35-29-25-21-17-14-12-10-8-6-2)45-41(49)31-27-23-19-15-18-22-26-30-36-46(3,4)37-38-47/h39,47H,5-38H2,1-4H3,(H2-,43,44,45,48,49,50)/p+1.

What are the key properties of [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium?

[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 710.17 g/mol, XLogP of 9.12, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 101025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).