1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide

C21H27BrN2 — CID 67094258

IUPAC1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.[Br-]
InChIInChI=1S/C21H27N2.BrH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h9-13H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyOWAFBZBWQZMRSD-UHFFFAOYSA-M
MW387.37 g/mol
LogP1.73
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide

1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide (PubChem CID 67094258) has the molecular formula C21H27BrN2 and a molecular weight of 387.37 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide
PubChem CID67094258
Molecular FormulaC21H27BrN2
Molecular Weight387.37 g/mol
Exact Mass386.14
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.[Br-]
InChIInChI=1S/C21H27N2.BrH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h9-13H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyOWAFBZBWQZMRSD-UHFFFAOYSA-M
XLogP1.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.73
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(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide (CID 67094258) is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide is Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.[Br-].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide?
The InChIKey is OWAFBZBWQZMRSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.BrH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h9-13H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide?
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide has a molecular weight of 387.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 67094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).