2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C25H27BrN2O — CID 44572544

IUPAC2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H27N2O.BrH/c28-24(23-6-5-21-3-1-2-4-22(21)12-23)16-26-7-8-27(17-26)25-13-18-9-19(14-25)11-20(10-18)15-25;/h1-8,12,17-20H,9-11,13-16H2;1H/q+1;/p-1
InChIKeyISEXYOFTAWIXJM-UHFFFAOYSA-M
MW451.41 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 44572544) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID44572544
Molecular FormulaC25H27BrN2O
Molecular Weight451.41 g/mol
Exact Mass450.13
IUPAC Name2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H27N2O.BrH/c28-24(23-6-5-21-3-1-2-4-22(21)12-23)16-26-7-8-27(17-26)25-13-18-9-19(14-25)11-20(10-18)15-25;/h1-8,12,17-20H,9-11,13-16H2;1H/q+1;/p-1
InChIKeyISEXYOFTAWIXJM-UHFFFAOYSA-M
XLogP1.74
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 44572544) is 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is O=C(C[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1)c1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is ISEXYOFTAWIXJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2O.BrH/c28-24(23-6-5-21-3-1-2-4-22(21)12-23)16-26-7-8-27(17-26)25-13-18-9-19(14-25)11-20(10-18)15-25;/h1-8,12,17-20H,9-11,13-16H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 451.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 44572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).