1,3-bis(1-adamantyl)imidazol-1-ium bromide

C23H33BrN2 — CID 87130009

IUPAC1,3-bis(1-adamantyl)imidazol-1-ium bromide
SMILES[Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2.BrH/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;/h1-2,15-21H,3-14H2;1H/q+1;/p-1
InChIKeyFEWDTMKJVSIYPZ-UHFFFAOYSA-M
MW417.44 g/mol
LogP1.63
Rot. Bonds2

About 1,3-bis(1-adamantyl)imidazol-1-ium bromide

1,3-bis(1-adamantyl)imidazol-1-ium bromide (PubChem CID 87130009) has the molecular formula C23H33BrN2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)imidazol-1-ium bromide
PubChem CID87130009
Molecular FormulaC23H33BrN2
Molecular Weight417.44 g/mol
Exact Mass416.18
IUPAC Name1,3-bis(1-adamantyl)imidazol-1-ium bromide
SMILES[Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2.BrH/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;/h1-2,15-21H,3-14H2;1H/q+1;/p-1
InChIKeyFEWDTMKJVSIYPZ-UHFFFAOYSA-M
XLogP1.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-bis(1-adamantyl)imidazol-1-ium bromide?
The IUPAC name of 1,3-bis(1-adamantyl)imidazol-1-ium bromide (CID 87130009) is 1,3-bis(1-adamantyl)imidazol-1-ium bromide.
What is the SMILES notation for 1,3-bis(1-adamantyl)imidazol-1-ium bromide?
The canonical SMILES for 1,3-bis(1-adamantyl)imidazol-1-ium bromide is [Br-].c1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-bis(1-adamantyl)imidazol-1-ium bromide?
The InChIKey is FEWDTMKJVSIYPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2.BrH/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;/h1-2,15-21H,3-14H2;1H/q+1;/p-1.
What are the key properties of 1,3-bis(1-adamantyl)imidazol-1-ium bromide?
1,3-bis(1-adamantyl)imidazol-1-ium bromide has a molecular weight of 417.44 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)imidazol-1-ium bromide is sourced from PubChem (CID 87130009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).