1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide

C21H22N4O — CID 140765103

IUPAC1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide
SMILESCc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(N3C=CN(C)C3)c2)c1
InChIInChI=1S/C21H22N4O/c1-17-14-23(3)16-25(17)19-7-5-9-21(13-19)26-20-8-4-6-18(12-20)24-11-10-22(2)15-24/h4-14H,15H2,1-3H3
InChIKeyTXYVEADVJNWJMB-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.38
Rot. Bonds4

About 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide

1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide (PubChem CID 140765103) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide
PubChem CID140765103
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide
SMILESCc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(N3C=CN(C)C3)c2)c1
InChIInChI=1S/C21H22N4O/c1-17-14-23(3)16-25(17)19-7-5-9-21(13-19)26-20-8-4-6-18(12-20)24-11-10-22(2)15-24/h4-14H,15H2,1-3H3
InChIKeyTXYVEADVJNWJMB-UHFFFAOYSA-N
XLogP3.38
TPSA24.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole
CID 140928852
3-methyl-1-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-tetrazole
CID 162299889
3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
CID 153492626
2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole
CID 162293459
3-methyl-11-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]imidazo[1,2-f]phenanthridine
CID 140593834
3-[3-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]imidazol-4-yl]pyridine
CID 140730853
1-propan-2-yl-3-[3-[3-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazole
CID 140698989
2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)-3-phenylpyridine
CID 168758447
4-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-5-pyridin-3-yl-1,3-thiazole
CID 140765089
2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-5-pyridin-3-yl-1,3-oxazole
CID 140729683
4-(2,4-diphenylphenyl)-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]pyridine
CID 168763379
1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole
CID 59500315

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide (CID 140765103) is 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide is Cc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(N3C=CN(C)C3)c2)c1.
What is the InChIKey of 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is TXYVEADVJNWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-17-14-23(3)16-25(17)19-7-5-9-21(13-19)26-20-8-4-6-18(12-20)24-11-10-22(2)15-24/h4-14H,15H2,1-3H3.
What are the key properties of 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide?
1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 346.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 140765103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).