[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide

C20H26INO2 — CID 45266332

IUPAC[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide
SMILESC[C@@H](C1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C.[I-]
InChIInChI=1S/C20H26NO2.HI/c1-16(21(2,3)4)19-15-22-20(23-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19?;/m0./s1
InChIKeyPNMNYSZDIRAWFC-IFWFERPOSA-M
MW439.34 g/mol
LogP0.40
Rot. Bonds4

About [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide

[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide (PubChem CID 45266332) has the molecular formula C20H26INO2 and a molecular weight of 439.34 g/mol. Its IUPAC name is [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide
PubChem CID45266332
Molecular FormulaC20H26INO2
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide
SMILESC[C@@H](C1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C.[I-]
InChIInChI=1S/C20H26NO2.HI/c1-16(21(2,3)4)19-15-22-20(23-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19?;/m0./s1
InChIKeyPNMNYSZDIRAWFC-IFWFERPOSA-M
XLogP0.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 50.40
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide?
The IUPAC name of [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide (CID 45266332) is [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide.
What is the SMILES notation for [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide?
The canonical SMILES for [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide is C[C@@H](C1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C.[I-].
What is the InChIKey of [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide?
The InChIKey is PNMNYSZDIRAWFC-IFWFERPOSA-M. The full InChI is InChI=1S/C20H26NO2.HI/c1-16(21(2,3)4)19-15-22-20(23-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19?;/m0./s1.
What are the key properties of [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide?
[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide has a molecular weight of 439.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide is sourced from PubChem (CID 45266332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).