2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium

C19H34NO2+ — CID 3041447

IUPAC2-(adamantane-1-carbonyloxy)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC(=O)C12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C19H34NO2/c1-4-20(5-2,6-3)7-8-22-18(21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/q+1
InChIKeyYGXNEEPQAWLGBH-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.80
Rot. Bonds8

About 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium

2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium (PubChem CID 3041447) has the molecular formula C19H34NO2+ and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethyl-triethylazanium.

Molecular Properties

Compound Name2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium
PubChem CID3041447
Molecular FormulaC19H34NO2+
Molecular Weight308.50 g/mol
Exact Mass308.26
IUPAC Name2-(adamantane-1-carbonyloxy)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC(=O)C12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C19H34NO2/c1-4-20(5-2,6-3)7-8-22-18(21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/q+1
InChIKeyYGXNEEPQAWLGBH-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity364

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.80
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

Dicyclomine
CID 3042
Dicyclomine Hydrochloride
CID 441344
Dihexyverine
CID 21788
Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 212872
2-(Dimethylamino)ethyl 3,5,7-trimethyl-1-adamantanecarboxylate hydrochloride
CID 2836025
Adamantane-1,3-dicarboxylic acid bis-(2-dimethylamino-ethyl) ester
CID 16682225
Adamantane-1-carboxylic acid 2-diethylamino-ethyl ester
CID 212873
2-(Dimethylamino)ethyl adamantane-1-carboxylate
CID 2728850
Isomylamine Hydrochloride
CID 172985
(3r,5r,7r)-2-(Dimethylamino)ethyl adamantane-1-carboxylate hydrochloride
CID 9550080
2-(Dimethylamino)ethyl 2-[3-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-1-adamantyl]acetate;hydrochloride
CID 16192766
Isomylamine
CID 28221

Frequently Asked Questions

What is the IUPAC name of 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium?
The IUPAC name of 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium (CID 3041447) is 2-(adamantane-1-carbonyloxy)ethyl-triethylazanium.
What is the SMILES notation for 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium?
The canonical SMILES for 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium is CC[N+](CC)(CC)CCOC(=O)C12CC3CC(C1)CC(C3)C2.
What is the InChIKey of 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium?
The InChIKey is YGXNEEPQAWLGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO2/c1-4-20(5-2,6-3)7-8-22-18(21)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,4-14H2,1-3H3/q+1.
What are the key properties of 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium?
2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium has a molecular weight of 308.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Adamantane-1-carbonyloxy)ethyl-triethylazanium is sourced from PubChem (CID 3041447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).