3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide

C18H32INO2 — CID 10835948

IUPAC3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
SMILESCC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C18H32NO2.HI/c1-13(20)21-18(6-5-7-19(2,3)4)16-9-14-8-15(11-16)12-17(18)10-14;/h14-17H,5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyFFVVJWOLSOFGPP-UHFFFAOYSA-M
MW421.36 g/mol
LogP0.23
Rot. Bonds5

About 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide

3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide (PubChem CID 10835948) has the molecular formula C18H32INO2 and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
PubChem CID10835948
Molecular FormulaC18H32INO2
Molecular Weight421.36 g/mol
Exact Mass421.15
IUPAC Name3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
SMILESCC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C18H32NO2.HI/c1-13(20)21-18(6-5-7-19(2,3)4)16-9-14-8-15(11-16)12-17(18)10-14;/h14-17H,5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyFFVVJWOLSOFGPP-UHFFFAOYSA-M
XLogP0.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 50.23
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-[3-(diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
[2-(3-piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406
[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
CID 10551954
3-(2-hydroxy-2-adamantyl)propyl-trimethylazanium
CID 10547717
bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69156202
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393
2-acetyloxyadamantane-2-carboxylate
CID 6942457
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide?
The IUPAC name of 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide (CID 10835948) is 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide.
What is the SMILES notation for 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide?
The canonical SMILES for 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide is CC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide?
The InChIKey is FFVVJWOLSOFGPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32NO2.HI/c1-13(20)21-18(6-5-7-19(2,3)4)16-9-14-8-15(11-16)12-17(18)10-14;/h14-17H,5-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide?
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide has a molecular weight of 421.36 g/mol, XLogP of 0.23, 5 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-trimethylazanium iodide is sourced from PubChem (CID 10835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).