(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide

C20H26INO2 — CID 24833122

IUPAC(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CC(OC(=O)c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H26NO2.HI/c1-4-21(3,5-2)16-19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18;/h6-15,19H,4-5,16H2,1-3H3;1H/q+1;/p-1
InChIKeySMVUSHDMBDXMJS-UHFFFAOYSA-M
MW439.34 g/mol
LogP1.08
Rot. Bonds7

About (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide

(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide (PubChem CID 24833122) has the molecular formula C20H26INO2 and a molecular weight of 439.34 g/mol. Its IUPAC name is (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide.

Molecular Properties

Compound Name(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide
PubChem CID24833122
Molecular FormulaC20H26INO2
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CC(OC(=O)c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H26NO2.HI/c1-4-21(3,5-2)16-19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18;/h6-15,19H,4-5,16H2,1-3H3;1H/q+1;/p-1
InChIKeySMVUSHDMBDXMJS-UHFFFAOYSA-M
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 51.08
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 (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide?
The IUPAC name of (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide (CID 24833122) is (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide.
What is the SMILES notation for (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide?
The canonical SMILES for (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide is CC[N+](C)(CC)CC(OC(=O)c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide?
The InChIKey is SMVUSHDMBDXMJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NO2.HI/c1-4-21(3,5-2)16-19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18;/h6-15,19H,4-5,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide?
(2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide has a molecular weight of 439.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-2-phenylethyl)-diethyl-methylazanium iodide is sourced from PubChem (CID 24833122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).