1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole

C14H18N4 — CID 59500315

IUPAC1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole
SMILESCN1C=[N+](c2cccc(N3C=CN(C)C3)c2)[CH-]C1
InChIInChI=1S/C14H18N4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18/h3-6,8-10,12H,7,11H2,1-2H3
InChIKeyMPCUORVXTHRFMR-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.65
Rot. Bonds2

About 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole

1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole (PubChem CID 59500315) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole
PubChem CID59500315
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole
SMILESCN1C=[N+](c2cccc(N3C=CN(C)C3)c2)[CH-]C1
InChIInChI=1S/C14H18N4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18/h3-6,8-10,12H,7,11H2,1-2H3
InChIKeyMPCUORVXTHRFMR-UHFFFAOYSA-N
XLogP1.65
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-3-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-2H-imidazole
CID 102428544
1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide
CID 140765103
1-methyl-3-phenyl-2H-imidazole;quinoline
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3-methyl-1-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-tetrazole
CID 162299889
2-(3-methyl-2H-imidazol-1-yl)-11-[3-(3-methyl-2H-imidazol-1-yl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 140683337
5-(3-methyl-2H-imidazol-1-yl)benzene-1,3-diol
CID 174876885
2-methyl-5-(3-methyl-2H-imidazol-1-yl)pyrimidine
CID 140820604
1-(9,9-dimethylfluoren-2-yl)-3-methyl-2H-imidazole
CID 59348265
3-[3-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]imidazol-4-yl]pyridine
CID 140730853
(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)
CID 86272738
4-methyl-2-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-5-pyridin-3-yl-1,3-thiazole
CID 140765089
3-methyl-11-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]imidazo[1,2-f]phenanthridine
CID 140593834

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole (CID 59500315) is 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole is CN1C=[N+](c2cccc(N3C=CN(C)C3)c2)[CH-]C1.
What is the InChIKey of 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole?
The InChIKey is MPCUORVXTHRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18/h3-6,8-10,12H,7,11H2,1-2H3.
What are the key properties of 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole?
1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole has a molecular weight of 242.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole is sourced from PubChem (CID 59500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).