[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide

C17H26INO2 — CID 24761196

IUPAC[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide
SMILESCC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15(19)20-17(16-10-6-5-7-11-16)14-18(2)12-8-3-4-9-13-18;/h5-7,10-11,17H,3-4,8-9,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyVXIAQHNFKLWSAB-UHFFFAOYSA-M
MW403.30 g/mol
LogP0.32
Rot. Bonds4

About [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide

[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide (PubChem CID 24761196) has the molecular formula C17H26INO2 and a molecular weight of 403.30 g/mol. Its IUPAC name is [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide.

Molecular Properties

Compound Name[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide
PubChem CID24761196
Molecular FormulaC17H26INO2
Molecular Weight403.30 g/mol
Exact Mass403.10
IUPAC Name[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide
SMILESCC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15(19)20-17(16-10-6-5-7-11-16)14-18(2)12-8-3-4-9-13-18;/h5-7,10-11,17H,3-4,8-9,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyVXIAQHNFKLWSAB-UHFFFAOYSA-M
XLogP0.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 50.32
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-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide?
The IUPAC name of [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide (CID 24761196) is [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide.
What is the SMILES notation for [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide?
The canonical SMILES for [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide is CC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1.[I-].
What is the InChIKey of [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide?
The InChIKey is VXIAQHNFKLWSAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.HI/c1-15(19)20-17(16-10-6-5-7-11-16)14-18(2)12-8-3-4-9-13-18;/h5-7,10-11,17H,3-4,8-9,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide?
[2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide has a molecular weight of 403.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylazepan-1-ium-1-yl)-1-phenylethyl] acetate iodide is sourced from PubChem (CID 24761196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).