[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium

C16H28NO2+ — CID 21235347

IUPAC[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO2/c1-17(2,3-4-18)11-15(19)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18H,3-11H2,1-2H3/q+1
InChIKeyNNFUYIIHRREKAT-UHFFFAOYSA-N
MW266.40 g/mol
LogP1.84
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium

[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium (PubChem CID 21235347) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium
PubChem CID21235347
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28NO2/c1-17(2,3-4-18)11-15(19)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18H,3-11H2,1-2H3/q+1
InChIKeyNNFUYIIHRREKAT-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)pentan-1-one
CID 526927
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(1-adamantyl)hexadecan-1-one
CID 68814604
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
1-(1-adamantyl)heptan-1-one
CID 12572511
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331
methyl-[2-oxo-2-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]ethyl]azanium
CID 2191496

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium (CID 21235347) is [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is NNFUYIIHRREKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO2/c1-17(2,3-4-18)11-15(19)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18H,3-11H2,1-2H3/q+1.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium?
[2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 266.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 21235347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).