5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole

C24H25N4O+ — CID 140828080

IUPAC5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
SMILESCc1cccc(C)c1-n1cc[n+](C)c1-c1c(C)ccc2c1oc1nc(C)n(C)c12
InChIInChI=1S/C24H25N4O/c1-14-10-11-18-21-23(25-17(4)27(21)6)29-22(18)19(14)24-26(5)12-13-28(24)20-15(2)8-7-9-16(20)3/h7-13H,1-6H3/q+1
InChIKeyNSOKRZHVAXWFCJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.84
Rot. Bonds2

About 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole

5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole (PubChem CID 140828080) has the molecular formula C24H25N4O+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
PubChem CID140828080
Molecular FormulaC24H25N4O+
Molecular Weight385.49 g/mol
Exact Mass385.20
IUPAC Name5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
SMILESCc1cccc(C)c1-n1cc[n+](C)c1-c1c(C)ccc2c1oc1nc(C)n(C)c12
InChIInChI=1S/C24H25N4O/c1-14-10-11-18-21-23(25-17(4)27(21)6)29-22(18)19(14)24-26(5)12-13-28(24)20-15(2)8-7-9-16(20)3/h7-13H,1-6H3/q+1
InChIKeyNSOKRZHVAXWFCJ-UHFFFAOYSA-N
XLogP4.84
TPSA39.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.84
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

2,4,7-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
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
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
2,6-dimethyl-5-[1-methyl-3-(2-methylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d][1,3]oxazole
CID 140827951
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
CID 176787666
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
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
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
2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
CID 167387905
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole?
The IUPAC name of 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole (CID 140828080) is 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole.
What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole?
The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole is Cc1cccc(C)c1-n1cc[n+](C)c1-c1c(C)ccc2c1oc1nc(C)n(C)c12.
What is the InChIKey of 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole?
The InChIKey is NSOKRZHVAXWFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O/c1-14-10-11-18-21-23(25-17(4)27(21)6)29-22(18)19(14)24-26(5)12-13-28(24)20-15(2)8-7-9-16(20)3/h7-13H,1-6H3/q+1.
What are the key properties of 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole?
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole has a molecular weight of 385.49 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole is sourced from PubChem (CID 140828080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).