2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium

C24H42NO+ — CID 123821049

IUPAC2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
SMILESCC(C)=CCCC(C)=CC[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H42NO/c1-18(2)7-6-8-19(3)9-10-25(4,5)11-12-26-24-22-14-20-13-21(16-22)17-23(24)15-20/h7,9,20-24H,6,8,10-17H2,1-5H3/q+1
InChIKeyXXHNTSYKNVAAAT-UHFFFAOYSA-N
MW360.61 g/mol
LogP5.60
Rot. Bonds9

About 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium

2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium (PubChem CID 123821049) has the molecular formula C24H42NO+ and a molecular weight of 360.61 g/mol. Its IUPAC name is 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium.

Molecular Properties

Compound Name2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
PubChem CID123821049
Molecular FormulaC24H42NO+
Molecular Weight360.61 g/mol
Exact Mass360.33
IUPAC Name2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
SMILESCC(C)=CCCC(C)=CC[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H42NO/c1-18(2)7-6-8-19(3)9-10-25(4,5)11-12-26-24-22-14-20-13-21(16-22)17-23(24)15-20/h7,9,20-24H,6,8,10-17H2,1-5H3/q+1
InChIKeyXXHNTSYKNVAAAT-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The IUPAC name of 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium (CID 123821049) is 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium.
What is the SMILES notation for 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The canonical SMILES for 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium is CC(C)=CCCC(C)=CC[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The InChIKey is XXHNTSYKNVAAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42NO/c1-18(2)7-6-8-19(3)9-10-25(4,5)11-12-26-24-22-14-20-13-21(16-22)17-23(24)15-20/h7,9,20-24H,6,8,10-17H2,1-5H3/q+1.
What are the key properties of 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium has a molecular weight of 360.61 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium is sourced from PubChem (CID 123821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).