2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium

C25H28NO+ — CID 164798168

IUPAC2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2oc3c(-c4cc(CC(C)C)c(C)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C25H28NO/c1-15(2)11-19-13-22(26(6)14-18(19)5)24-17(4)8-9-20-21-12-16(3)7-10-23(21)27-25(20)24/h7-10,12-15H,11H2,1-6H3/q+1
InChIKeyJBYXXMHUJFGXHF-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.20
Rot. Bonds3

About 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium

2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 164798168) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
PubChem CID164798168
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2oc3c(-c4cc(CC(C)C)c(C)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C25H28NO/c1-15(2)11-19-13-22(26(6)14-18(19)5)24-17(4)8-9-20-21-12-16(3)7-10-23(21)27-25(20)24/h7-10,12-15H,11H2,1-6H3/q+1
InChIKeyJBYXXMHUJFGXHF-UHFFFAOYSA-N
XLogP6.20
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.20
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

trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
8-[5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 158758112
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine
CID 166496328
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
4-(2,2-dimethylpropyl)-1,5-dimethyl-2-(6-methyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-5-yl)pyridin-1-ium
CID 167358172
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium (CID 164798168) is 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium is Cc1ccc2oc3c(-c4cc(CC(C)C)c(C)c[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium?
The InChIKey is JBYXXMHUJFGXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-15(2)11-19-13-22(26(6)14-18(19)5)24-17(4)8-9-20-21-12-16(3)7-10-23(21)27-25(20)24/h7-10,12-15H,11H2,1-6H3/q+1.
What are the key properties of 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium?
2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 358.51 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 164798168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).