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

C24H42NO+ — CID 90676158

IUPAC2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium
SMILESCC(C)=CCC/C(C)=C/C[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/b19-9+
InChIKeyXXHNTSYKNVAAAT-DJKKODMXSA-N
MW360.61 g/mol
LogP5.60
Rot. Bonds9

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

2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium (PubChem CID 90676158) has the molecular formula C24H42NO+ and a molecular weight of 360.61 g/mol. Its IUPAC name is 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium.

Molecular Properties

Compound Name2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium
PubChem CID90676158
Molecular FormulaC24H42NO+
Molecular Weight360.61 g/mol
Exact Mass360.33
IUPAC Name2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium
SMILESCC(C)=CCC/C(C)=C/C[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/b19-9+
InChIKeyXXHNTSYKNVAAAT-DJKKODMXSA-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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Related Compounds

(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 90655951
2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide
CID 90676157
(2E)-N-[3-(2-adamantyloxy)propyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 90676156
(2E)-3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 117951435
(2E)-3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 117951436
(2E,6E)-N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 117951442
2-[(7-ethyl-2-bicyclo[3.3.1]non-6-enyl)oxy]-N,N-dimethylethanamine
CID 122499079
3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123264581
N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 123438646
3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123728504
N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123797468
2-(2-Adamantyloxy)ethyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
CID 123821049

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium?
The IUPAC name of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium (CID 90676158) is 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium.
What is the SMILES notation for 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium?
The canonical SMILES for 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium is CC(C)=CCC/C(C)=C/C[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium?
The InChIKey is XXHNTSYKNVAAAT-DJKKODMXSA-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/b19-9+.
What are the key properties of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium?
2-(2-adamantyloxy)ethyl-[(2E)-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-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium is sourced from PubChem (CID 90676158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).