8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

C27H33N2O+ — CID 140708268

IUPAC8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(CC(C)C)ccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C27H33N2O/c1-17(2)14-20-10-12-22-21-11-8-18(3)24(25(21)30-26(22)28-20)23-13-9-19(16-29(23)7)15-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/q+1
InChIKeyWRSBPGXLYOPVOT-UHFFFAOYSA-N
MW401.57 g/mol
LogP6.57
Rot. Bonds4

About 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708268) has the molecular formula C27H33N2O+ and a molecular weight of 401.57 g/mol. Its IUPAC name is 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID140708268
Molecular FormulaC27H33N2O+
Molecular Weight401.57 g/mol
Exact Mass401.26
IUPAC Name8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(CC(C)C)ccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C27H33N2O/c1-17(2)14-20-10-12-22-21-11-8-18(3)24(25(21)30-26(22)28-20)23-13-9-19(16-29(23)7)15-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/q+1
InChIKeyWRSBPGXLYOPVOT-UHFFFAOYSA-N
XLogP6.57
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 158108345
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 123402298
8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708094
2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123159952
7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 157199641
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 123241809
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)
CID 160576246
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158083109

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (CID 140708268) is 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(CC(C)C)ccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C.
What is the InChIKey of 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WRSBPGXLYOPVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O/c1-17(2)14-20-10-12-22-21-11-8-18(3)24(25(21)30-26(22)28-20)23-13-9-19(16-29(23)7)15-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/q+1.
What are the key properties of 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?
8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 401.57 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).