3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide

C12H21INO+ — CID 171384739

IUPAC3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide
SMILESC[N+](C)(C)CCCc1cccc(O)c1.I
InChIInChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1
InChIKeyRZVCYOIVSWCWEV-UHFFFAOYSA-O
MW322.21 g/mol
LogP2.65
Rot. Bonds4

About 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide

3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide (PubChem CID 171384739) has the molecular formula C12H21INO+ and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide
PubChem CID171384739
Molecular FormulaC12H21INO+
Molecular Weight322.21 g/mol
Exact Mass322.07
IUPAC Name3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide
SMILESC[N+](C)(C)CCCc1cccc(O)c1.I
InChIInChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1
InChIKeyRZVCYOIVSWCWEV-UHFFFAOYSA-O
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide?
The IUPAC name of 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide (CID 171384739) is 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide.
What is the SMILES notation for 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide?
The canonical SMILES for 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide is C[N+](C)(C)CCCc1cccc(O)c1.I.
What is the InChIKey of 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide?
The InChIKey is RZVCYOIVSWCWEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1.
What are the key properties of 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide?
3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide has a molecular weight of 322.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)propyl-trimethylazanium;hydroiodide is sourced from PubChem (CID 171384739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).