2,3-bis(1-adamantyl)-1H-imidazol-3-ium

C23H33N2+ — CID 67173235

IUPAC2,3-bis(1-adamantyl)-1H-imidazol-3-ium
SMILESc1c[n+](C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C23H32N2/c1-2-25(23-12-18-6-19(13-23)8-20(7-18)14-23)21(24-1)22-9-15-3-16(10-22)5-17(4-15)11-22/h1-2,15-20H,3-14H2/p+1
InChIKeyPAVGQAMCKKBVGE-UHFFFAOYSA-O
MW337.53 g/mol
LogP4.70
Rot. Bonds2

About 2,3-bis(1-adamantyl)-1H-imidazol-3-ium

2,3-bis(1-adamantyl)-1H-imidazol-3-ium (PubChem CID 67173235) has the molecular formula C23H33N2+ and a molecular weight of 337.53 g/mol. Its IUPAC name is 2,3-bis(1-adamantyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2,3-bis(1-adamantyl)-1H-imidazol-3-ium
PubChem CID67173235
Molecular FormulaC23H33N2+
Molecular Weight337.53 g/mol
Exact Mass337.26
IUPAC Name2,3-bis(1-adamantyl)-1H-imidazol-3-ium
SMILESc1c[n+](C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C23H32N2/c1-2-25(23-12-18-6-19(13-23)8-20(7-18)14-23)21(24-1)22-9-15-3-16(10-22)5-17(4-15)11-22/h1-2,15-20H,3-14H2/p+1
InChIKeyPAVGQAMCKKBVGE-UHFFFAOYSA-O
XLogP4.70
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-bis(1-adamantyl)-1H-imidazol-3-ium?
The IUPAC name of 2,3-bis(1-adamantyl)-1H-imidazol-3-ium (CID 67173235) is 2,3-bis(1-adamantyl)-1H-imidazol-3-ium.
What is the SMILES notation for 2,3-bis(1-adamantyl)-1H-imidazol-3-ium?
The canonical SMILES for 2,3-bis(1-adamantyl)-1H-imidazol-3-ium is c1c[n+](C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2,3-bis(1-adamantyl)-1H-imidazol-3-ium?
The InChIKey is PAVGQAMCKKBVGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N2/c1-2-25(23-12-18-6-19(13-23)8-20(7-18)14-23)21(24-1)22-9-15-3-16(10-22)5-17(4-15)11-22/h1-2,15-20H,3-14H2/p+1.
What are the key properties of 2,3-bis(1-adamantyl)-1H-imidazol-3-ium?
2,3-bis(1-adamantyl)-1H-imidazol-3-ium has a molecular weight of 337.53 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-adamantyl)-1H-imidazol-3-ium is sourced from PubChem (CID 67173235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).