[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate

C21H36NO2+ — CID 10551955

IUPAC[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
SMILESCC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H36NO2/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17/h17-20H,3-15H2,1-2H3/q+1
InChIKeyFMWGRNUDIRQBOW-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.16
Rot. Bonds5

About [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate

[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate (PubChem CID 10551955) has the molecular formula C21H36NO2+ and a molecular weight of 334.52 g/mol. Its IUPAC name is [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate.

Molecular Properties

Compound Name[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
PubChem CID10551955
Molecular FormulaC21H36NO2+
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Name[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
SMILESCC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H36NO2/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17/h17-20H,3-15H2,1-2H3/q+1
InChIKeyFMWGRNUDIRQBOW-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-Methyl-2-adamantyl) piperidine-1-carboxylate
CID 67890582
(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-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508656
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508657
[2-(1-Methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509449
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509450
(2-Propan-2-yl-2-adamantyl) piperidine-1-carboxylate
CID 170530087
(2-Ethyl-2-adamantyl) piperidine-1-carboxylate
CID 170530173
Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
CID 10096925

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate?
The IUPAC name of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate (CID 10551955) is [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate.
What is the SMILES notation for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate?
The canonical SMILES for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate is CC(=O)OC1(CCC[N+]2(C)CCCCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate?
The InChIKey is FMWGRNUDIRQBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO2/c1-16(23)24-21(7-6-10-22(2)8-4-3-5-9-22)19-12-17-11-18(14-19)15-20(21)13-17/h17-20H,3-15H2,1-2H3/q+1.
What are the key properties of [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate?
[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate has a molecular weight of 334.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate is sourced from PubChem (CID 10551955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).