1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium

C29H26NO+ — CID 166051543

IUPAC1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILESCc1cc2c(c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c1)CCC2
InChIInChI=1S/C29H26NO/c1-18-16-20-8-6-9-21(20)25(17-18)23-11-7-10-22-24-14-13-19(2)27(29(24)31-28(22)23)26-12-4-5-15-30(26)3/h4-5,7,10-17H,6,8-9H2,1-3H3/q+1
InChIKeyWHRBOWMQZFNKST-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.85
Rot. Bonds2

About 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium

1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium (PubChem CID 166051543) has the molecular formula C29H26NO+ and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
PubChem CID166051543
Molecular FormulaC29H26NO+
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Name1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILESCc1cc2c(c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c1)CCC2
InChIInChI=1S/C29H26NO/c1-18-16-20-8-6-9-21(20)25(17-18)23-11-7-10-22-24-14-13-19(2)27(29(24)31-28(22)23)26-12-4-5-15-30(26)3/h4-5,7,10-17H,6,8-9H2,1-3H3/q+1
InChIKeyWHRBOWMQZFNKST-UHFFFAOYSA-N
XLogP6.85
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051656
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-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 170239164
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051369
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
1-methyl-2-[3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethyl-2-benzosilol-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051592
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium (CID 166051543) is 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium is Cc1cc2c(c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c1)CCC2.
What is the InChIKey of 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium?
The InChIKey is WHRBOWMQZFNKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO/c1-18-16-20-8-6-9-21(20)25(17-18)23-11-7-10-22-24-14-13-19(2)27(29(24)31-28(22)23)26-12-4-5-15-30(26)3/h4-5,7,10-17H,6,8-9H2,1-3H3/q+1.
What are the key properties of 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium?
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium has a molecular weight of 404.53 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 166051543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).