1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium

C23H32ClN2+ — CID 138973572

IUPAC1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium
SMILESClc1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2/q+1
InChIKeyMUTUYQDHBRCAIQ-UHFFFAOYSA-N
MW371.98 g/mol
LogP5.28
Rot. Bonds2

About 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium

1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium (PubChem CID 138973572) has the molecular formula C23H32ClN2+ and a molecular weight of 371.98 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium
PubChem CID138973572
Molecular FormulaC23H32ClN2+
Molecular Weight371.98 g/mol
Exact Mass371.22
IUPAC Name1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium
SMILESClc1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2/q+1
InChIKeyMUTUYQDHBRCAIQ-UHFFFAOYSA-N
XLogP5.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.98
LogP ≤ 55.28
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)-2-chloroimidazol-1-ium?
The IUPAC name of 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium (CID 138973572) is 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium.
What is the SMILES notation for 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium?
The canonical SMILES for 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium is Clc1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium?
The InChIKey is MUTUYQDHBRCAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2/q+1.
What are the key properties of 1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium?
1,3-bis(1-adamantyl)-2-chloroimidazol-1-ium has a molecular weight of 371.98 g/mol, XLogP of 5.28, 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)-2-chloroimidazol-1-ium is sourced from PubChem (CID 138973572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).