6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C99H93N10O5+5 — CID 157161807

IUPAC6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCCc1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ccncc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2cnccc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ncccc23)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1
InChIInChI=1S/4C20H19N2O.C19H17N2O/c1-4-14-5-6-18(22(3)12-14)15-10-16-17-11-21-8-7-19(17)23-20(16)9-13(15)2;1-4-14-5-6-18(22(3)12-14)16-10-17-15-7-8-21-11-20(15)23-19(17)9-13(16)2;1-4-14-7-8-17(22(3)12-14)15-11-16-19(10-13(15)2)23-18-6-5-9-21-20(16)18;1-4-14-7-8-18(22(3)12-14)16-11-17-15-6-5-9-21-20(15)23-19(17)10-13(16)2;1-12-8-9-17(21(3)11-12)15-10-16-14-6-4-5-7-18(14)22-19(16)20-13(15)2/h4*5-12H,4H2,1-3H3;4-11H,1-3H3/q5*+1/i;;;;1D3
InChIKeyWSQSNJOYGNJREU-SKUNORNJSA-N
MW1505.92 g/mol
LogP21.46
Rot. Bonds10

About 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 157161807) has the molecular formula C99H93N10O5+5 and a molecular weight of 1505.92 g/mol. Its IUPAC name is 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID157161807
Molecular FormulaC99H93N10O5+5
Molecular Weight1505.92 g/mol
Exact Mass1504.75
IUPAC Name6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCCc1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ccncc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2cnccc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ncccc23)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1
InChIInChI=1S/4C20H19N2O.C19H17N2O/c1-4-14-5-6-18(22(3)12-14)15-10-16-17-11-21-8-7-19(17)23-20(16)9-13(15)2;1-4-14-5-6-18(22(3)12-14)16-10-17-15-7-8-21-11-20(15)23-19(17)9-13(16)2;1-4-14-7-8-17(22(3)12-14)15-11-16-19(10-13(15)2)23-18-6-5-9-21-20(16)18;1-4-14-7-8-18(22(3)12-14)16-11-17-15-6-5-9-21-20(15)23-19(17)10-13(16)2;1-12-8-9-17(21(3)11-12)15-10-16-14-6-4-5-7-18(14)22-19(16)20-13(15)2/h4*5-12H,4H2,1-3H3;4-11H,1-3H3/q5*+1/i;;;;1D3
InChIKeyWSQSNJOYGNJREU-SKUNORNJSA-N
XLogP21.46
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001505.92
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 157161807) is 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is CCc1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ccncc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2cnccc23)[n+](C)c1.CCc1ccc(-c2cc3c(cc2C)oc2ncccc23)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1.
What is the InChIKey of 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WSQSNJOYGNJREU-SKUNORNJSA-N. The full InChI is InChI=1S/4C20H19N2O.C19H17N2O/c1-4-14-5-6-18(22(3)12-14)15-10-16-17-11-21-8-7-19(17)23-20(16)9-13(15)2;1-4-14-5-6-18(22(3)12-14)16-10-17-15-7-8-21-11-20(15)23-19(17)9-13(16)2;1-4-14-7-8-17(22(3)12-14)15-11-16-19(10-13(15)2)23-18-6-5-9-21-20(16)18;1-4-14-7-8-18(22(3)12-14)16-11-17-15-6-5-9-21-20(15)23-19(17)10-13(16)2;1-12-8-9-17(21(3)11-12)15-10-16-14-6-4-5-7-18(14)22-19(16)20-13(15)2/h4*5-12H,4H2,1-3H3;4-11H,1-3H3/q5*+1/i;;;;1D3.
What are the key properties of 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1505.92 g/mol, XLogP of 21.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-b]pyridine;6-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-c]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[3,2-c]pyridine;2-methyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157161807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).