2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium

C27H44NO2+ — CID 54299321

IUPAC2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C27H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-26-25-28(2,3)4/h13-24H,5-12,25-26H2,1-4H3/q+1
InChIKeySDBRXCGIZQXIEC-UHFFFAOYSA-N
MW414.65 g/mol
LogP6.71
Rot. Bonds17

About 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium

2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium (PubChem CID 54299321) has the molecular formula C27H44NO2+ and a molecular weight of 414.65 g/mol. Its IUPAC name is 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium
PubChem CID54299321
Molecular FormulaC27H44NO2+
Molecular Weight414.65 g/mol
Exact Mass414.34
IUPAC Name2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C27H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-26-25-28(2,3)4/h13-24H,5-12,25-26H2,1-4H3/q+1
InChIKeySDBRXCGIZQXIEC-UHFFFAOYSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium?
The IUPAC name of 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium (CID 54299321) is 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium?
The canonical SMILES for 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium?
The InChIKey is SDBRXCGIZQXIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-26-25-28(2,3)4/h13-24H,5-12,25-26H2,1-4H3/q+1.
What are the key properties of 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium?
2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium has a molecular weight of 414.65 g/mol, XLogP of 6.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosa-2,4,6,8,10,12-hexaenoyloxyethyl(trimethyl)azanium is sourced from PubChem (CID 54299321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).