2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium

C27H56NO3+ — CID 11340545

IUPAC2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
SMILESCCCCCCCCCCCCOC[N+](C)(C)CCOC(=O)CCCCCCCCC
InChIInChI=1S/C27H56NO3/c1-5-7-9-11-13-14-15-17-19-21-24-30-26-28(3,4)23-25-31-27(29)22-20-18-16-12-10-8-6-2/h5-26H2,1-4H3/q+1
InChIKeyUCXKYBBLQNPCTA-UHFFFAOYSA-N
MW442.75 g/mol
LogP7.64
Rot. Bonds24

About 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium

2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium (PubChem CID 11340545) has the molecular formula C27H56NO3+ and a molecular weight of 442.75 g/mol. Its IUPAC name is 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
PubChem CID11340545
Molecular FormulaC27H56NO3+
Molecular Weight442.75 g/mol
Exact Mass442.43
IUPAC Name2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
SMILESCCCCCCCCCCCCOC[N+](C)(C)CCOC(=O)CCCCCCCCC
InChIInChI=1S/C27H56NO3/c1-5-7-9-11-13-14-15-17-19-21-24-30-26-28(3,4)23-25-31-27(29)22-20-18-16-12-10-8-6-2/h5-26H2,1-4H3/q+1
InChIKeyUCXKYBBLQNPCTA-UHFFFAOYSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-dodecoxyethyl octadecanoate
CID 23042460

Frequently Asked Questions

What is the IUPAC name of 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium?
The IUPAC name of 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium (CID 11340545) is 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium.
What is the SMILES notation for 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium?
The canonical SMILES for 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium is CCCCCCCCCCCCOC[N+](C)(C)CCOC(=O)CCCCCCCCC.
What is the InChIKey of 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium?
The InChIKey is UCXKYBBLQNPCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO3/c1-5-7-9-11-13-14-15-17-19-21-24-30-26-28(3,4)23-25-31-27(29)22-20-18-16-12-10-8-6-2/h5-26H2,1-4H3/q+1.
What are the key properties of 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium?
2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium has a molecular weight of 442.75 g/mol, XLogP of 7.64, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium is sourced from PubChem (CID 11340545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).