5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium

C30H30NO+ — CID 167357424

IUPAC5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C30H30NO/c1-20-14-16-25-24-13-9-12-23(22-10-7-6-8-11-22)28(24)32-29(25)27(20)26-17-15-21(19-31(26)5)18-30(2,3)4/h6-17,19H,18H2,1-5H3/q+1
InChIKeyMFIUJXJFOBKFCJ-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.64
Rot. Bonds3

About 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium

5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 167357424) has the molecular formula C30H30NO+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID167357424
Molecular FormulaC30H30NO+
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C30H30NO/c1-20-14-16-25-24-13-9-12-23(22-10-7-6-8-11-22)28(24)32-29(25)27(20)26-17-15-21(19-31(26)5)18-30(2,3)4/h6-17,19H,18H2,1-5H3/q+1
InChIKeyMFIUJXJFOBKFCJ-UHFFFAOYSA-N
XLogP7.64
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.64
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

4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 140708268
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 169322190
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 167357928
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium (CID 167357424) is 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is MFIUJXJFOBKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO/c1-20-14-16-25-24-13-9-12-23(22-10-7-6-8-11-22)28(24)32-29(25)27(20)26-17-15-21(19-31(26)5)18-30(2,3)4/h6-17,19H,18H2,1-5H3/q+1.
What are the key properties of 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium?
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 420.58 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 167357424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).