1-(2-hydroxyphenyl)propyl-trimethylazanium iodide

C12H20INO — CID 3026624

IUPAC1-(2-hydroxyphenyl)propyl-trimethylazanium iodide
SMILESCCC(c1ccccc1O)[N+](C)(C)C.[I-]
InChIInChI=1S/C12H19NO.HI/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)14;/h6-9,11H,5H2,1-4H3;1H
InChIKeyDNIGOGUGZAWMCL-UHFFFAOYSA-N
MW321.20 g/mol
LogP-0.45
Rot. Bonds3

About 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide

1-(2-hydroxyphenyl)propyl-trimethylazanium iodide (PubChem CID 3026624) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)propyl-trimethylazanium iodide
PubChem CID3026624
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name1-(2-hydroxyphenyl)propyl-trimethylazanium iodide
SMILESCCC(c1ccccc1O)[N+](C)(C)C.[I-]
InChIInChI=1S/C12H19NO.HI/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)14;/h6-9,11H,5H2,1-4H3;1H
InChIKeyDNIGOGUGZAWMCL-UHFFFAOYSA-N
XLogP-0.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide?
The IUPAC name of 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide (CID 3026624) is 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide.
What is the SMILES notation for 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide?
The canonical SMILES for 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide is CCC(c1ccccc1O)[N+](C)(C)C.[I-].
What is the InChIKey of 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide?
The InChIKey is DNIGOGUGZAWMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.HI/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)14;/h6-9,11H,5H2,1-4H3;1H.
What are the key properties of 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide?
1-(2-hydroxyphenyl)propyl-trimethylazanium iodide has a molecular weight of 321.20 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)propyl-trimethylazanium iodide is sourced from PubChem (CID 3026624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).