5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine

C20H19N2O+ — CID 160741959

IUPAC5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])(C)c1ccc(-c2c(C)ccc3oc4ncccc4c23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-4-14-8-9-16(22(3)12-14)18-13(2)7-10-17-19(18)15-6-5-11-21-20(15)23-17/h5-12H,4H2,1-3H3/q+1/i4D2
InChIKeyBNETZPKCFKRCAZ-APZFVMQVSA-N
MW305.40 g/mol
LogP4.34
Rot. Bonds2

About 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine

5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 160741959) has the molecular formula C20H19N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID160741959
Molecular FormulaC20H19N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])(C)c1ccc(-c2c(C)ccc3oc4ncccc4c23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-4-14-8-9-16(22(3)12-14)18-13(2)7-10-17-19(18)15-6-5-11-21-20(15)23-17/h5-12H,4H2,1-3H3/q+1/i4D2
InChIKeyBNETZPKCFKRCAZ-APZFVMQVSA-N
XLogP4.34
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
CID 159396761
6-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;6-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-c]pyridine;4-(5-ethyl-1-methylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[3,2-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;4-(5-ethyl-1-methylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[3,2-c]pyridine
CID 160789785
8-(1,5-dimethylpyridin-1-ium-2-yl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 153237527
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 166044162
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-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827523
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine (CID 160741959) is 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])(C)c1ccc(-c2c(C)ccc3oc4ncccc4c23)[n+](C)c1.
What is the InChIKey of 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BNETZPKCFKRCAZ-APZFVMQVSA-N. The full InChI is InChI=1S/C20H19N2O/c1-4-14-8-9-16(22(3)12-14)18-13(2)7-10-17-19(18)15-6-5-11-21-20(15)23-17/h5-12H,4H2,1-3H3/q+1/i4D2.
What are the key properties of 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine?
5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 305.40 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 160741959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).