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

C23H33N2+ — CID 2734916

IUPAC1,3-bis(1-adamantyl)imidazol-1-ium
SMILESc1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2/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/q+1
InChIKeySAYJSSIMFYICKR-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.63
Rot. Bonds2

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

1,3-bis(1-adamantyl)imidazol-1-ium (PubChem CID 2734916) has the molecular formula C23H33N2+ and a molecular weight of 337.53 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)imidazol-1-ium
PubChem CID2734916
Molecular FormulaC23H33N2+
Molecular Weight337.53 g/mol
Exact Mass337.26
IUPAC Name1,3-bis(1-adamantyl)imidazol-1-ium
SMILESc1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2/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/q+1
InChIKeySAYJSSIMFYICKR-UHFFFAOYSA-N
XLogP4.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.63
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?
The IUPAC name of 1,3-bis(1-adamantyl)imidazol-1-ium (CID 2734916) is 1,3-bis(1-adamantyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(1-adamantyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(1-adamantyl)imidazol-1-ium is 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?
The InChIKey is SAYJSSIMFYICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2/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/q+1.
What are the key properties of 1,3-bis(1-adamantyl)imidazol-1-ium?
1,3-bis(1-adamantyl)imidazol-1-ium has a molecular weight of 337.53 g/mol, XLogP of 4.63, 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 is sourced from PubChem (CID 2734916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).