2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate

C21H28INO3 — CID 19867845

IUPAC2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate
SMILESCOc1cc(C#Cc2ccccc2)c(CC[N+](C)(C)C)cc1OC.O.[I-]
InChIInChI=1S/C21H26NO2.HI.H2O/c1-22(2,3)14-13-19-16-21(24-5)20(23-4)15-18(19)12-11-17-9-7-6-8-10-17;;/h6-10,15-16H,13-14H2,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyUBCNSRXLWOHWMT-UHFFFAOYSA-M
MW469.36 g/mol
LogP-0.47
Rot. Bonds5

About 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate

2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate (PubChem CID 19867845) has the molecular formula C21H28INO3 and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate.

Molecular Properties

Compound Name2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate
PubChem CID19867845
Molecular FormulaC21H28INO3
Molecular Weight469.36 g/mol
Exact Mass469.11
IUPAC Name2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate
SMILESCOc1cc(C#Cc2ccccc2)c(CC[N+](C)(C)C)cc1OC.O.[I-]
InChIInChI=1S/C21H26NO2.HI.H2O/c1-22(2,3)14-13-19-16-21(24-5)20(23-4)15-18(19)12-11-17-9-7-6-8-10-17;;/h6-10,15-16H,13-14H2,1-5H3;1H;1H2/q+1;;/p-1
InChIKeyUBCNSRXLWOHWMT-UHFFFAOYSA-M
XLogP-0.47
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate?
The IUPAC name of 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate (CID 19867845) is 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate.
What is the SMILES notation for 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate?
The canonical SMILES for 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate is COc1cc(C#Cc2ccccc2)c(CC[N+](C)(C)C)cc1OC.O.[I-].
What is the InChIKey of 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate?
The InChIKey is UBCNSRXLWOHWMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO2.HI.H2O/c1-22(2,3)14-13-19-16-21(24-5)20(23-4)15-18(19)12-11-17-9-7-6-8-10-17;;/h6-10,15-16H,13-14H2,1-5H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate?
2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate has a molecular weight of 469.36 g/mol, XLogP of -0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethyl-trimethylazanium;iodide;hydrate is sourced from PubChem (CID 19867845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).