trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide

C12H20INO — CID 160571786

IUPACtrimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
SMILESCc1cccc(OCC[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C12H20NO.HI/c1-11-6-5-7-12(10-11)14-9-8-13(2,3)4;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyILGBTFSUVFETJI-UHFFFAOYSA-M
MW321.20 g/mol
LogP-0.92
Rot. Bonds4

About trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide

trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide (PubChem CID 160571786) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
PubChem CID160571786
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Nametrimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
SMILESCc1cccc(OCC[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C12H20NO.HI/c1-11-6-5-7-12(10-11)14-9-8-13(2,3)4;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyILGBTFSUVFETJI-UHFFFAOYSA-M
XLogP-0.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 20674979
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-methyl-3-pentadecoxybenzene
CID 154641822
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
1-hexadecoxy-3-methylbenzene
CID 154641790
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide (CID 160571786) is trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide is Cc1cccc(OCC[N+](C)(C)C)c1.[I-].
What is the InChIKey of trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
The InChIKey is ILGBTFSUVFETJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.HI/c1-11-6-5-7-12(10-11)14-9-8-13(2,3)4;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide?
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide has a molecular weight of 321.20 g/mol, XLogP of -0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide is sourced from PubChem (CID 160571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).