8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine

C20H19N2O+ — CID 159396761

IUPAC8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
SMILES[2H]C([2H])(C)c1ccc(-c2c(C)ccc3c2oc2cnccc23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-4-14-6-8-17(22(3)12-14)19-13(2)5-7-16-15-9-10-21-11-18(15)23-20(16)19/h5-12H,4H2,1-3H3/q+1/i4D2
InChIKeyUTJLIAKUKUTSMA-APZFVMQVSA-N
MW305.40 g/mol
LogP4.34
Rot. Bonds2

About 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine

8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine (PubChem CID 159396761) has the molecular formula C20H19N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
PubChem CID159396761
Molecular FormulaC20H19N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
SMILES[2H]C([2H])(C)c1ccc(-c2c(C)ccc3c2oc2cnccc23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-4-14-6-8-17(22(3)12-14)19-13(2)5-7-16-15-9-10-21-11-18(15)23-20(16)19/h5-12H,4H2,1-3H3/q+1/i4D2
InChIKeyUTJLIAKUKUTSMA-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'}

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Related Compounds

7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 155610219
5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine
CID 160741959
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
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine);7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 159110388
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
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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine (CID 159396761) is 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine is [2H]C([2H])(C)c1ccc(-c2c(C)ccc3c2oc2cnccc23)[n+](C)c1.
What is the InChIKey of 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine?
The InChIKey is UTJLIAKUKUTSMA-APZFVMQVSA-N. The full InChI is InChI=1S/C20H19N2O/c1-4-14-6-8-17(22(3)12-14)19-13(2)5-7-16-15-9-10-21-11-18(15)23-20(16)19/h5-12H,4H2,1-3H3/q+1/i4D2.
What are the key properties of 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine?
8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]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 8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 159396761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).