[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium

C₄₂H₈₃N₂O₅+ — CID 176872454

About [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium

[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium (PubChem CID 176872454) has the molecular formula C₄₂H₈₃N₂O₅+ and a molecular weight of 696.13 g/mol. Its IUPAC name is [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium.

Molecular Properties

• Compound Name: [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
• PubChem CID: 176872454
• Molecular Formula: C₄₂H₈₃N₂O₅+
• Molecular Weight: 696.13 g/mol
• Exact Mass: 695.63
• IUPAC Name: [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)C[NH2+]CC
• InChI: InChI=1S/C42H82N2O5/c1-7-12-16-20-22-26-30-38(28-24-18-14-9-3)41(46)48-34-32-44(40(45)37(6)36-43-11-5)33-35-49-42(47)39(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h37-39,43H,7-36H2,1-6H3/p+1
• InChIKey: NKECVKBUFQCSRV-UHFFFAOYSA-O
• XLogP: 9.80
• TPSA: 89.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.13
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?

The IUPAC name of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium (CID 176872454) is [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium.

What is the SMILES notation for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?

The canonical SMILES for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)C[NH2+]CC.

What is the InChIKey of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?

The InChIKey is NKECVKBUFQCSRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H82N2O5/c1-7-12-16-20-22-26-30-38(28-24-18-14-9-3)41(46)48-34-32-44(40(45)37(6)36-43-11-5)33-35-49-42(47)39(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h37-39,43H,7-36H2,1-6H3/p+1.

What are the key properties of [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium?

[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium has a molecular weight of 696.13 g/mol, XLogP of 9.80, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium is sourced from PubChem (CID 176872454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176872454 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.