3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide

C20H36INO2 — CID 10623387

IUPAC3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCCC1(OC(C)=O)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C20H36NO2.HI/c1-5-21(4,6-2)9-7-8-20(23-15(3)22)18-11-16-10-17(13-18)14-19(20)12-16;/h16-19H,5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyOIGDROSSNNDYCX-UHFFFAOYSA-M
MW449.42 g/mol
LogP1.01
Rot. Bonds7

About 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide

3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide (PubChem CID 10623387) has the molecular formula C20H36INO2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide
PubChem CID10623387
Molecular FormulaC20H36INO2
Molecular Weight449.42 g/mol
Exact Mass449.18
IUPAC Name3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCCC1(OC(C)=O)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C20H36NO2.HI/c1-5-21(4,6-2)9-7-8-20(23-15(3)22)18-11-16-10-17(13-18)14-19(20)12-16;/h16-19H,5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyOIGDROSSNNDYCX-UHFFFAOYSA-M
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.01
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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Related Compounds

(2-Methyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196446
(2-Ethyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196447
(2-Propan-2-yl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959040
(2-Methyl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959047
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508657
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509450
Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
CID 10096925
Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
CID 10096926
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
CID 10340216
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium
CID 10340217
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-octylazanium bromide
CID 10411832
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-octylazanium
CID 10411833

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide?
The IUPAC name of 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide (CID 10623387) is 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide.
What is the SMILES notation for 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide?
The canonical SMILES for 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCCC1(OC(C)=O)C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide?
The InChIKey is OIGDROSSNNDYCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36NO2.HI/c1-5-21(4,6-2)9-7-8-20(23-15(3)22)18-11-16-10-17(13-18)14-19(20)12-16;/h16-19H,5-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide?
3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide has a molecular weight of 449.42 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxy-2-adamantyl)propyl-diethyl-methylazanium iodide is sourced from PubChem (CID 10623387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).