4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium

C34H32NO+ — CID 167357541

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C34H32NO/c1-22-13-16-29-28-12-8-11-27(26-15-14-24-9-6-7-10-25(24)20-26)32(28)36-33(29)31(22)30-19-23(17-18-35(30)5)21-34(2,3)4/h6-20H,21H2,1-5H3/q+1
InChIKeyLPTOLCYLSOKRKK-UHFFFAOYSA-N
MW470.64 g/mol
LogP8.79
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium

4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 167357541) has the molecular formula C34H32NO+ and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
PubChem CID167357541
Molecular FormulaC34H32NO+
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C34H32NO/c1-22-13-16-29-28-12-8-11-27(26-15-14-24-9-6-7-10-25(24)20-26)32(28)36-33(29)31(22)30-19-23(17-18-35(30)5)21-34(2,3)4/h6-20H,21H2,1-5H3/q+1
InChIKeyLPTOLCYLSOKRKK-UHFFFAOYSA-N
XLogP8.79
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium with MolForge

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Related Compounds

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium (CID 167357541) is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is LPTOLCYLSOKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32NO/c1-22-13-16-29-28-12-8-11-27(26-15-14-24-9-6-7-10-25(24)20-26)32(28)36-33(29)31(22)30-19-23(17-18-35(30)5)21-34(2,3)4/h6-20H,21H2,1-5H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 470.64 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 167357541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).