2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium

C35H36NO+ — CID 167357590

IUPAC2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)cccc23)[n+](C)c1
InChIInChI=1S/C35H36NO/c1-22-15-20-32(36(3)21-22)33-23(2)16-17-31-30-14-8-13-29(34(30)37-35(31)33)28-19-18-25(24-9-5-4-6-10-24)26-11-7-12-27(26)28/h8,13-21,24H,4-7,9-12H2,1-3H3/q+1
InChIKeyJYQGBEUBXHARBP-UHFFFAOYSA-N
MW486.68 g/mol
LogP8.90
Rot. Bonds3

About 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium

2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium (PubChem CID 167357590) has the molecular formula C35H36NO+ and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
PubChem CID167357590
Molecular FormulaC35H36NO+
Molecular Weight486.68 g/mol
Exact Mass486.28
IUPAC Name2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)cccc23)[n+](C)c1
InChIInChI=1S/C35H36NO/c1-22-15-20-32(36(3)21-22)33-23(2)16-17-31-30-14-8-13-29(34(30)37-35(31)33)28-19-18-25(24-9-5-4-6-10-24)26-11-7-12-27(26)28/h8,13-21,24H,4-7,9-12H2,1-3H3/q+1
InChIKeyJYQGBEUBXHARBP-UHFFFAOYSA-N
XLogP8.90
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium with MolForge

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Related Compounds

6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile
CID 167358290
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
CID 166037572
4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 167357903
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051705
2-[6-(7-cyclopentyl-2,2-dimethyl-1,3-dihydroinden-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051935
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671

Frequently Asked Questions

What is the IUPAC name of 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium (CID 167357590) is 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCCC5)c5c4CCC5)cccc23)[n+](C)c1.
What is the InChIKey of 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The InChIKey is JYQGBEUBXHARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36NO/c1-22-15-20-32(36(3)21-22)33-23(2)16-17-31-30-14-8-13-29(34(30)37-35(31)33)28-19-18-25(24-9-5-4-6-10-24)26-11-7-12-27(26)28/h8,13-21,24H,4-7,9-12H2,1-3H3/q+1.
What are the key properties of 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium has a molecular weight of 486.68 g/mol, XLogP of 8.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 167357590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).