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

C24H42INO — CID 90676157

IUPAC2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide
SMILESCC(C)=CCC/C(C)=C/C[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C24H42NO.HI/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;1H/q+1;/p-1/b19-9+;
InChIKeySRUKBDOKZCWHSB-MYHMWQFYSA-M
MW487.51 g/mol
LogP2.60
Rot. Bonds9

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

2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide (PubChem CID 90676157) has the molecular formula C24H42INO and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide.

Molecular Properties

Compound Name2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide
PubChem CID90676157
Molecular FormulaC24H42INO
Molecular Weight487.51 g/mol
Exact Mass487.23
IUPAC Name2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide
SMILESCC(C)=CCC/C(C)=C/C[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C24H42NO.HI/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;1H/q+1;/p-1/b19-9+;
InChIKeySRUKBDOKZCWHSB-MYHMWQFYSA-M
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide?
The IUPAC name of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide (CID 90676157) is 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide.
What is the SMILES notation for 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide?
The canonical SMILES for 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide is CC(C)=CCC/C(C)=C/C[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide?
The InChIKey is SRUKBDOKZCWHSB-MYHMWQFYSA-M. The full InChI is InChI=1S/C24H42NO.HI/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;1H/q+1;/p-1/b19-9+;.
What are the key properties of 2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide?
2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide has a molecular weight of 487.51 g/mol, XLogP of 2.60, 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 iodide is sourced from PubChem (CID 90676157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).