trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide

C19H34INO2 — CID 10741537

IUPACtrimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide
SMILESCCC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C19H34NO2.HI/c1-5-18(21)22-19(7-6-8-20(2,3)4)16-10-14-9-15(12-16)13-17(19)11-14;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyQLTOGAAODHNHMR-UHFFFAOYSA-M
MW435.39 g/mol
LogP0.62
Rot. Bonds6

About trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide

trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide (PubChem CID 10741537) has the molecular formula C19H34INO2 and a molecular weight of 435.39 g/mol. Its IUPAC name is trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide
PubChem CID10741537
Molecular FormulaC19H34INO2
Molecular Weight435.39 g/mol
Exact Mass435.16
IUPAC Nametrimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide
SMILESCCC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C19H34NO2.HI/c1-5-18(21)22-19(7-6-8-20(2,3)4)16-10-14-9-15(12-16)13-17(19)11-14;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyQLTOGAAODHNHMR-UHFFFAOYSA-M
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 50.62
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) 4-isocyanobutanoate
CID 20625873
(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
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
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
CID 10551954
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
CID 10551955

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide (CID 10741537) is trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide is CCC(=O)OC1(CCC[N+](C)(C)C)C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide?
The InChIKey is QLTOGAAODHNHMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34NO2.HI/c1-5-18(21)22-19(7-6-8-20(2,3)4)16-10-14-9-15(12-16)13-17(19)11-14;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide?
trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide has a molecular weight of 435.39 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide is sourced from PubChem (CID 10741537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).