2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C29H29N2O+ — CID 123241809

IUPAC2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4cccc(CC(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C29H29N2O/c1-18(2)15-21-7-6-8-22(16-21)23-11-14-26(31(5)17-23)27-19(3)9-12-24-25-13-10-20(4)30-29(25)32-28(24)27/h6-14,16-18H,15H2,1-5H3/q+1
InChIKeyQERJIGKBHBXSCL-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.95
Rot. Bonds4

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

2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 123241809) has the molecular formula C29H29N2O+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID123241809
Molecular FormulaC29H29N2O+
Molecular Weight421.56 g/mol
Exact Mass421.23
IUPAC Name2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4cccc(CC(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C29H29N2O/c1-18(2)15-21-7-6-8-22(16-21)23-11-14-26(31(5)17-23)27-19(3)9-12-24-25-13-10-20(4)30-29(25)32-28(24)27/h6-14,16-18H,15H2,1-5H3/q+1
InChIKeyQERJIGKBHBXSCL-UHFFFAOYSA-N
XLogP6.95
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.95
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

2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123754359
2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
2,7-dimethyl-8-[1-methyl-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158937165
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158008138
8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123677171
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-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 140708268
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
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
2,7-dimethyl-8-[5-(3-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90138337

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 123241809) is 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4cccc(CC(C)C)c4)c[n+]3C)c(C)ccc12.
What is the InChIKey of 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QERJIGKBHBXSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O/c1-18(2)15-21-7-6-8-22(16-21)23-11-14-26(31(5)17-23)27-19(3)9-12-24-25-13-10-20(4)30-29(25)32-28(24)27/h6-14,16-18H,15H2,1-5H3/q+1.
What are the key properties of 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 421.56 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123241809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).