4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide

C13H22INO — CID 3026692

IUPAC4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
SMILESCC(CCc1ccc(O)cc1)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H21NO.HI/c1-11(14(2,3)4)5-6-12-7-9-13(15)10-8-12;/h7-11H,5-6H2,1-4H3;1H
InChIKeyWRDIPNRENCPWSJ-UHFFFAOYSA-N
MW335.23 g/mol
LogP-0.58
Rot. Bonds4

About 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide

4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide (PubChem CID 3026692) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
PubChem CID3026692
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
SMILESCC(CCc1ccc(O)cc1)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H21NO.HI/c1-11(14(2,3)4)5-6-12-7-9-13(15)10-8-12;/h7-11H,5-6H2,1-4H3;1H
InChIKeyWRDIPNRENCPWSJ-UHFFFAOYSA-N
XLogP-0.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
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

4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026690
4-(3,5-dimethyloctyl)phenol
CID 174906830
4-(3-methylpentyl)phenol
CID 57225129
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-(3-amino-3-hydroxypropyl)phenol
CID 57225186
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422
5-(4-chlorophenyl)pentan-2-yl-trimethylazanium
CID 12951709
4-[4-(3-methylbutyl)phenoxy]phenol
CID 10199007
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
5-(4-hydroxyphenyl)-3-methylpentanenitrile
CID 14742686

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The IUPAC name of 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide (CID 3026692) is 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide.
What is the SMILES notation for 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The canonical SMILES for 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide is CC(CCc1ccc(O)cc1)[N+](C)(C)C.[I-].
What is the InChIKey of 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The InChIKey is WRDIPNRENCPWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.HI/c1-11(14(2,3)4)5-6-12-7-9-13(15)10-8-12;/h7-11H,5-6H2,1-4H3;1H.
What are the key properties of 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide has a molecular weight of 335.23 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide is sourced from PubChem (CID 3026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).