methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide

C23H48INO2 — CID 52936948

IUPACmethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C23H48NO2.HI/c1-7-9-11-13-15-17-19-24(6,20-18-16-14-12-10-8-2)21-22(25)26-23(3,4)5;/h7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyQXGMMGXCVPTNMK-UHFFFAOYSA-M
MW497.55 g/mol
LogP3.50
Rot. Bonds16

About methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide

methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide (PubChem CID 52936948) has the molecular formula C23H48INO2 and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide.

Molecular Properties

Compound Namemethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide
PubChem CID52936948
Molecular FormulaC23H48INO2
Molecular Weight497.55 g/mol
Exact Mass497.27
IUPAC Namemethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C23H48NO2.HI/c1-7-9-11-13-15-17-19-24(6,20-18-16-14-12-10-8-2)21-22(25)26-23(3,4)5;/h7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyQXGMMGXCVPTNMK-UHFFFAOYSA-M
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.50
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

tert-butyl octacosanoate
CID 174872722
hexyl-(hydroxymethyl)-methyl-pentylazanium iodide
CID 139955759
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
propanoate;triheptyl(methyl)azanium
CID 139992270
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide?
The IUPAC name of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide (CID 52936948) is methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide.
What is the SMILES notation for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide?
The canonical SMILES for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide is CCCCCCCC[N+](C)(CCCCCCCC)CC(=O)OC(C)(C)C.[I-].
What is the InChIKey of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide?
The InChIKey is QXGMMGXCVPTNMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO2.HI/c1-7-9-11-13-15-17-19-24(6,20-18-16-14-12-10-8-2)21-22(25)26-23(3,4)5;/h7-21H2,1-6H3;1H/q+1;/p-1.
What are the key properties of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide?
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide has a molecular weight of 497.55 g/mol, XLogP of 3.50, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide is sourced from PubChem (CID 52936948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).