3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium

C19H22N2O+2 — CID 20806994

IUPAC3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium
SMILESCC1=C(C)[NH+](OCc2ccccc2)C=[N+]1Cc1ccccc1
InChIInChI=1S/C19H21N2O/c1-16-17(2)21(22-14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3/q+1/p+1
InChIKeySTNOMJIIWKPCSB-UHFFFAOYSA-O
MW294.40 g/mol
LogP2.51
Rot. Bonds5

About 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium

3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium (PubChem CID 20806994) has the molecular formula C19H22N2O+2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium
PubChem CID20806994
Molecular FormulaC19H22N2O+2
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium
SMILESCC1=C(C)[NH+](OCc2ccccc2)C=[N+]1Cc1ccccc1
InChIInChI=1S/C19H21N2O/c1-16-17(2)21(22-14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3/q+1/p+1
InChIKeySTNOMJIIWKPCSB-UHFFFAOYSA-O
XLogP2.51
TPSA16.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(benzyloxy)-4,5-dihydro-1H-imidazol-2-amine
CID 44337196
2-phenyl-1-phenylmethoxy-2H-1,3,5-triazine-4,6-diamine;hydrochloride
CID 44522862
N-(2-phenylethyl)-1-phenylmethoxy-4,5-dihydroimidazol-2-amine
CID 44337253
N-[(3,4-difluorophenyl)methyl]-7-phenylmethoxy-6H-1,7-naphthyridin-2-amine
CID 174904215
4-tert-butyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 15257616
2-phenyl-1-phenylmethoxy-2H-1,3,5-triazine-4,6-diamine
CID 44522863
N-benzyl-N'-phenylmethoxyethane-1,2-diamine
CID 15864740
1-benzyl-4,5-dimethyl-3-phenylmethoxy-2H-imidazole
CID 20806998
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(3-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57159493
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-phenyl-2,5-dihydro-1,2-oxazole
CID 57238844
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57247839
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57299097

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium?
The IUPAC name of 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium (CID 20806994) is 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium.
What is the SMILES notation for 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium?
The canonical SMILES for 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium is CC1=C(C)[NH+](OCc2ccccc2)C=[N+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium?
The InChIKey is STNOMJIIWKPCSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N2O/c1-16-17(2)21(22-14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3/q+1/p+1.
What are the key properties of 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium?
3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium has a molecular weight of 294.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dimethyl-1-phenylmethoxy-1H-imidazole-1,3-diium is sourced from PubChem (CID 20806994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).