(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide

C16H26INO2 — CID 16682312

IUPAC(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide
SMILESCCC[N+](C)(C)C(C)C(OC(C)=O)c1ccccc1.[I-]
InChIInChI=1S/C16H26NO2.HI/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15;/h7-11,13,16H,6,12H2,1-5H3;1H/q+1;/p-1
InChIKeyIYUCUUTXFXBOHS-UHFFFAOYSA-M
MW391.29 g/mol
LogP0.17
Rot. Bonds6

About (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide

(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide (PubChem CID 16682312) has the molecular formula C16H26INO2 and a molecular weight of 391.29 g/mol. Its IUPAC name is (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide.

Molecular Properties

Compound Name(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide
PubChem CID16682312
Molecular FormulaC16H26INO2
Molecular Weight391.29 g/mol
Exact Mass391.10
IUPAC Name(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide
SMILESCCC[N+](C)(C)C(C)C(OC(C)=O)c1ccccc1.[I-]
InChIInChI=1S/C16H26NO2.HI/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15;/h7-11,13,16H,6,12H2,1-5H3;1H/q+1;/p-1
InChIKeyIYUCUUTXFXBOHS-UHFFFAOYSA-M
XLogP0.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 50.17
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'}

Analyze (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide?
The IUPAC name of (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide (CID 16682312) is (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide.
What is the SMILES notation for (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide?
The canonical SMILES for (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide is CCC[N+](C)(C)C(C)C(OC(C)=O)c1ccccc1.[I-].
What is the InChIKey of (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide?
The InChIKey is IYUCUUTXFXBOHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26NO2.HI/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15;/h7-11,13,16H,6,12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide?
(1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide has a molecular weight of 391.29 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1-phenylpropan-2-yl)-dimethyl-propylazanium iodide is sourced from PubChem (CID 16682312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).