bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide

C26H38Br2N4 — CID 157093401

IUPACbis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide
SMILES[Br-].[Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1.c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1
InChIInChI=1S/2C13H18N2.2BrH/c2*1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13;;/h2*1-2,9-12H,3-8H2;2*1H
InChIKeyHNMSMGDSYJHYPL-UHFFFAOYSA-N
MW566.43 g/mol
LogP-1.54
Rot. Bonds2

About bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide

bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide (PubChem CID 157093401) has the molecular formula C26H38Br2N4 and a molecular weight of 566.43 g/mol. Its IUPAC name is bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide.

Molecular Properties

Compound Namebis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide
PubChem CID157093401
Molecular FormulaC26H38Br2N4
Molecular Weight566.43 g/mol
Exact Mass564.15
IUPAC Namebis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide
SMILES[Br-].[Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1.c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1
InChIInChI=1S/2C13H18N2.2BrH/c2*1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13;;/h2*1-2,9-12H,3-8H2;2*1H
InChIKeyHNMSMGDSYJHYPL-UHFFFAOYSA-N
XLogP-1.54
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
1,3-bis(1-adamantyl)imidazol-1-ium bromide
CID 87130009
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
CID 153327233
1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
CID 153327154
1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
CID 153327144
1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
CID 153327133
1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide
CID 153327178
1-[(1R)-1-chloroethyl]adamantane
CID 94672919
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
CID 153327151
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
CID 153327207
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
1-adamantyl(1H-pyrrol-2-yl)methanol
CID 55231566

Frequently Asked Questions

What is the IUPAC name of bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide?
The IUPAC name of bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide (CID 157093401) is bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide.
What is the SMILES notation for bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide?
The canonical SMILES for bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide is [Br-].[Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1.c1c[n+](C23CC4CC(CC(C4)C2)C3)c[nH]1.
What is the InChIKey of bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide?
The InChIKey is HNMSMGDSYJHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2.2BrH/c2*1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13;;/h2*1-2,9-12H,3-8H2;2*1H.
What are the key properties of bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide?
bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide has a molecular weight of 566.43 g/mol, XLogP of -1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide is sourced from PubChem (CID 157093401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).