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

C23H33ClN2 — CID 2734915

IUPAC1,3-bis(1-adamantyl)imidazol-1-ium chloride
SMILES[Cl-].c1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2.ClH/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
InChIKeyPGYYVTILCOIEOP-UHFFFAOYSA-M
MW372.98 g/mol
LogP1.63
Rot. Bonds2

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

1,3-bis(1-adamantyl)imidazol-1-ium chloride (PubChem CID 2734915) has the molecular formula C23H33ClN2 and a molecular weight of 372.98 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)imidazol-1-ium chloride
PubChem CID2734915
Molecular FormulaC23H33ClN2
Molecular Weight372.98 g/mol
Exact Mass372.23
IUPAC Name1,3-bis(1-adamantyl)imidazol-1-ium chloride
SMILES[Cl-].c1c[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N2.ClH/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
InChIKeyPGYYVTILCOIEOP-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 ≤ 500372.98
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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Related Compounds

1-(1-Adamantyl)-1H-imidazole
CID 323381
1-(1-Adamantylmethyl)imidazole
CID 10584844
1,3-Bis(tricyclo[3.3.1.13,7]dec-1-yl)-1H-imidazolium
CID 2734916
N-methyl-2-(1-adamantyl)imidazole
CID 64502
Urea, N-[3-(1H-imidazol-1-yl)propyl]-N'-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5062873
1,3-Bis(1-adamantyl)imidazolium tetrafluoroborate
CID 16218105
1-(Adamantyl)-2-methylimidazole
CID 15502851
1-(2-Adamantyl)imidazole
CID 12449736
1-[Dicyclohexyl-[3-(trifluoromethyl)cyclohexyl]methyl]imidazole
CID 140440855
2,3-bis(1-adamantyl)-1H-imidazol-3-ium
CID 67173235
[1,3-Bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane
CID 138973571
1,3-Bis(1-adamantyl)-2-chloroimidazol-1-ium
CID 138973572

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-adamantyl)imidazol-1-ium chloride?
The IUPAC name of 1,3-bis(1-adamantyl)imidazol-1-ium chloride (CID 2734915) is 1,3-bis(1-adamantyl)imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis(1-adamantyl)imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis(1-adamantyl)imidazol-1-ium chloride is [Cl-].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 chloride?
The InChIKey is PGYYVTILCOIEOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2.ClH/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 chloride?
1,3-bis(1-adamantyl)imidazol-1-ium chloride has a molecular weight of 372.98 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 chloride is sourced from PubChem (CID 2734915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).