(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide

C21H44INO2 — CID 156812733

IUPAC(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
SMILESCCCCCCCCCCCCOC(=O)CCCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C21H44NO2.HI/c1-5-6-7-8-9-10-11-12-13-17-20-24-21(23)18-15-14-16-19-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyFCBNRDFMOGOKQJ-UHFFFAOYSA-M
MW469.49 g/mol
LogP2.72
Rot. Bonds17

About (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide

(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide (PubChem CID 156812733) has the molecular formula C21H44INO2 and a molecular weight of 469.49 g/mol. Its IUPAC name is (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
PubChem CID156812733
Molecular FormulaC21H44INO2
Molecular Weight469.49 g/mol
Exact Mass469.24
IUPAC Name(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
SMILESCCCCCCCCCCCCOC(=O)CCCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C21H44NO2.HI/c1-5-6-7-8-9-10-11-12-13-17-20-24-21(23)18-15-14-16-19-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyFCBNRDFMOGOKQJ-UHFFFAOYSA-M
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785
dioctyl dodecanedioate
CID 3016341
heptadecyl hentriacontanoate
CID 168953452

Frequently Asked Questions

What is the IUPAC name of (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide?
The IUPAC name of (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide (CID 156812733) is (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide.
What is the SMILES notation for (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide?
The canonical SMILES for (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide is CCCCCCCCCCCCOC(=O)CCCCC[N+](C)(C)C.[I-].
What is the InChIKey of (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide?
The InChIKey is FCBNRDFMOGOKQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.HI/c1-5-6-7-8-9-10-11-12-13-17-20-24-21(23)18-15-14-16-19-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide?
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide has a molecular weight of 469.49 g/mol, XLogP of 2.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-dodecoxy-6-oxohexyl)-trimethylazanium iodide is sourced from PubChem (CID 156812733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).