2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium

C22H40N2O4+2 — CID 4288274

IUPAC2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)CC12CC3CC(C1)CC(CC(=O)OCC[NH+](C)C)(C3)C2
InChIInChI=1S/C22H38N2O4/c1-23(2)5-7-27-19(25)14-21-10-17-9-18(11-21)13-22(12-17,16-21)15-20(26)28-8-6-24(3)4/h17-18H,5-16H2,1-4H3/p+2
InChIKeyZTJPLOSZPXAFPI-UHFFFAOYSA-P
MW396.57 g/mol
LogP-0.27
Rot. Bonds10

About 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium

2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium (PubChem CID 4288274) has the molecular formula C22H40N2O4+2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium
PubChem CID4288274
Molecular FormulaC22H40N2O4+2
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)CC12CC3CC(C1)CC(CC(=O)OCC[NH+](C)C)(C3)C2
InChIInChI=1S/C22H38N2O4/c1-23(2)5-7-27-19(25)14-21-10-17-9-18(11-21)13-22(12-17,16-21)15-20(26)28-8-6-24(3)4/h17-18H,5-16H2,1-4H3/p+2
InChIKeyZTJPLOSZPXAFPI-UHFFFAOYSA-P
XLogP-0.27
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium?
The IUPAC name of 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium (CID 4288274) is 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium.
What is the SMILES notation for 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium?
The canonical SMILES for 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium is C[NH+](C)CCOC(=O)CC12CC3CC(C1)CC(CC(=O)OCC[NH+](C)C)(C3)C2.
What is the InChIKey of 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium?
The InChIKey is ZTJPLOSZPXAFPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H38N2O4/c1-23(2)5-7-27-19(25)14-21-10-17-9-18(11-21)13-22(12-17,16-21)15-20(26)28-8-6-24(3)4/h17-18H,5-16H2,1-4H3/p+2.
What are the key properties of 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium?
2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium has a molecular weight of 396.57 g/mol, XLogP of -0.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium is sourced from PubChem (CID 4288274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).