2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide

C21H31I2N — CID 71450532

IUPAC2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESC[N+](C)(CCC12CC3CC(CC(C3)C1)C2)Cc1ccc(I)cc1.[I-]
InChIInChI=1S/C21H31IN.HI/c1-23(2,15-16-3-5-20(22)6-4-16)8-7-21-12-17-9-18(13-21)11-19(10-17)14-21;/h3-6,17-19H,7-15H2,1-2H3;1H/q+1;/p-1
InChIKeySFBWWNHPOTYOFN-UHFFFAOYSA-M
MW551.29 g/mol
LogP2.48
Rot. Bonds5

About 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide

2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (PubChem CID 71450532) has the molecular formula C21H31I2N and a molecular weight of 551.29 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
PubChem CID71450532
Molecular FormulaC21H31I2N
Molecular Weight551.29 g/mol
Exact Mass551.05
IUPAC Name2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESC[N+](C)(CCC12CC3CC(CC(C3)C1)C2)Cc1ccc(I)cc1.[I-]
InChIInChI=1S/C21H31IN.HI/c1-23(2,15-16-3-5-20(22)6-4-16)8-7-21-12-17-9-18(13-21)11-19(10-17)14-21;/h3-6,17-19H,7-15H2,1-2H3;1H/q+1;/p-1
InChIKeySFBWWNHPOTYOFN-UHFFFAOYSA-M
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The IUPAC name of 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (CID 71450532) is 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.
What is the SMILES notation for 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The canonical SMILES for 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is C[N+](C)(CCC12CC3CC(CC(C3)C1)C2)Cc1ccc(I)cc1.[I-].
What is the InChIKey of 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The InChIKey is SFBWWNHPOTYOFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31IN.HI/c1-23(2,15-16-3-5-20(22)6-4-16)8-7-21-12-17-9-18(13-21)11-19(10-17)14-21;/h3-6,17-19H,7-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide has a molecular weight of 551.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is sourced from PubChem (CID 71450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).