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

C21H21N2O+ — CID 158390958

IUPAC2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)c1
InChIInChI=1S/C21H21N2O/c1-5-15-8-11-18(23(4)12-15)19-13(2)6-9-16-17-10-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1/i1D3
InChIKeyVPDFLNRYJDGNQU-FIBGUPNXSA-N
MW320.43 g/mol
LogP4.65
Rot. Bonds3

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

2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158390958) has the molecular formula C21H21N2O+ and a molecular weight of 320.43 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID158390958
Molecular FormulaC21H21N2O+
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)c1
InChIInChI=1S/C21H21N2O/c1-5-15-8-11-18(23(4)12-15)19-13(2)6-9-16-17-10-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1/i1D3
InChIKeyVPDFLNRYJDGNQU-FIBGUPNXSA-N
XLogP4.65
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.65
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-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
8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
CID 158390960
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157321770
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-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123677171
2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161347793
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 140708268

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158390958) is 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)c1.
What is the InChIKey of 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VPDFLNRYJDGNQU-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N2O/c1-5-15-8-11-18(23(4)12-15)19-13(2)6-9-16-17-10-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1/i1D3.
What are the key properties of 2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 320.43 g/mol, XLogP of 4.65, 3 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-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158390958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).