2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole

C22H20N3O2+ — CID 140827951

IUPAC2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
SMILESCc1nc2c(o1)oc1c(-c3n(-c4ccccc4C)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C22H20N3O2/c1-13-7-5-6-8-17(13)25-12-11-24(4)21(25)18-14(2)9-10-16-19-22(27-20(16)18)26-15(3)23-19/h5-12H,1-4H3/q+1
InChIKeyUCCAAVNBNIFFJY-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.78
Rot. Bonds2

About 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole

2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole (PubChem CID 140827951) has the molecular formula C22H20N3O2+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
PubChem CID140827951
Molecular FormulaC22H20N3O2+
Molecular Weight358.42 g/mol
Exact Mass358.16
IUPAC Name2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
SMILESCc1nc2c(o1)oc1c(-c3n(-c4ccccc4C)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C22H20N3O2/c1-13-7-5-6-8-17(13)25-12-11-24(4)21(25)18-14(2)9-10-16-19-22(27-20(16)18)26-15(3)23-19/h5-12H,1-4H3/q+1
InChIKeyUCCAAVNBNIFFJY-UHFFFAOYSA-N
XLogP4.78
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[3,2-d][1,3]oxazole
CID 140827949
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
CID 140828080
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
CID 140827931
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
CID 176787666
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
14-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827575
1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528
10,13-dimethyl-2,5,7-triaza-10-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,8,10,12,14-hexaene
CID 166010748

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole?
The IUPAC name of 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole (CID 140827951) is 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole.
What is the SMILES notation for 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole?
The canonical SMILES for 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole is Cc1nc2c(o1)oc1c(-c3n(-c4ccccc4C)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole?
The InChIKey is UCCAAVNBNIFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3O2/c1-13-7-5-6-8-17(13)25-12-11-24(4)21(25)18-14(2)9-10-16-19-22(27-20(16)18)26-15(3)23-19/h5-12H,1-4H3/q+1.
What are the key properties of 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole?
2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole has a molecular weight of 358.42 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole is sourced from PubChem (CID 140827951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).