3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium

C20H21N2O+ — CID 140855362

IUPAC3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1c[n+](C(C)C)cn1C
InChIInChI=1S/C20H21N2O/c1-13(2)22-11-17(21(4)12-22)19-14(3)9-10-16-15-7-5-6-8-18(15)23-20(16)19/h5-13H,1-4H3/q+1
InChIKeyIIUYSECQQBXGNM-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.77
Rot. Bonds2

About 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium

3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium (PubChem CID 140855362) has the molecular formula C20H21N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium
PubChem CID140855362
Molecular FormulaC20H21N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1c[n+](C(C)C)cn1C
InChIInChI=1S/C20H21N2O/c1-13(2)22-11-17(21(4)12-22)19-14(3)9-10-16-15-7-5-6-8-18(15)23-20(16)19/h5-13H,1-4H3/q+1
InChIKeyIIUYSECQQBXGNM-UHFFFAOYSA-N
XLogP4.77
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium
CID 140855388
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
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
1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium
CID 170401262
1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940248
CID 167400605
CID 167400605
3-carbazol-9-yl-2-(3-methyldibenzofuran-4-yl)aniline
CID 155237333
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium?
The IUPAC name of 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium (CID 140855362) is 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium?
The canonical SMILES for 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1c[n+](C(C)C)cn1C.
What is the InChIKey of 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium?
The InChIKey is IIUYSECQQBXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O/c1-13(2)22-11-17(21(4)12-22)19-14(3)9-10-16-15-7-5-6-8-18(15)23-20(16)19/h5-13H,1-4H3/q+1.
What are the key properties of 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium?
3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium has a molecular weight of 305.40 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 140855362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).