1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone

C16H26NO+ — CID 4539241

IUPAC1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2/p+1
InChIKeyKJAXFKIBVRVZFD-UHFFFAOYSA-O
MW248.39 g/mol
LogP1.45
Rot. Bonds3

About 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone

1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone (PubChem CID 4539241) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
PubChem CID4539241
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2/p+1
InChIKeyKJAXFKIBVRVZFD-UHFFFAOYSA-O
XLogP1.45
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
CID 44656009
1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 44658244
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
CID 11436932
1-(1-adamantyl)heptan-1-one
CID 12572511
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone?
The IUPAC name of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone (CID 4539241) is 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone is O=C(C[NH+]1CCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone?
The InChIKey is KJAXFKIBVRVZFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO/c18-15(11-17-3-1-2-4-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2/p+1.
What are the key properties of 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone?
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone has a molecular weight of 248.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone is sourced from PubChem (CID 4539241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).