2-(1-adamantyl)-1-hexadecylimidazole

C29H50N2 — CID 175020553

IUPAC2-(1-adamantyl)-1-hexadecylimidazole
SMILESCCCCCCCCCCCCCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H50N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-31-18-16-30-28(31)29-22-25-19-26(23-29)21-27(20-25)24-29/h16,18,25-27H,2-15,17,19-24H2,1H3
InChIKeyOFUYJFNXRDOOSG-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.83
Rot. Bonds16

About 2-(1-adamantyl)-1-hexadecylimidazole

2-(1-adamantyl)-1-hexadecylimidazole (PubChem CID 175020553) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-hexadecylimidazole.

Molecular Properties

Compound Name2-(1-adamantyl)-1-hexadecylimidazole
PubChem CID175020553
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name2-(1-adamantyl)-1-hexadecylimidazole
SMILESCCCCCCCCCCCCCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H50N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-31-18-16-30-28(31)29-22-25-19-26(23-29)21-27(20-25)24-29/h16,18,25-27H,2-15,17,19-24H2,1H3
InChIKeyOFUYJFNXRDOOSG-UHFFFAOYSA-N
XLogP8.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-hexadecylimidazole?
The IUPAC name of 2-(1-adamantyl)-1-hexadecylimidazole (CID 175020553) is 2-(1-adamantyl)-1-hexadecylimidazole.
What is the SMILES notation for 2-(1-adamantyl)-1-hexadecylimidazole?
The canonical SMILES for 2-(1-adamantyl)-1-hexadecylimidazole is CCCCCCCCCCCCCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1-hexadecylimidazole?
The InChIKey is OFUYJFNXRDOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-31-18-16-30-28(31)29-22-25-19-26(23-29)21-27(20-25)24-29/h16,18,25-27H,2-15,17,19-24H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-hexadecylimidazole?
2-(1-adamantyl)-1-hexadecylimidazole has a molecular weight of 426.73 g/mol, XLogP of 8.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-hexadecylimidazole is sourced from PubChem (CID 175020553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).