2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine

C102H99N10O5+5 — CID 157079251

IUPAC2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCc1cc2oc3cnccc3c2cc1-c1ccc(C(C)C)c[n+]1C.Cc1cc2oc3ncccc3c2cc1-c1ccc(C(C)C)c[n+]1C.[2H]C([2H])(C)c1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2nc3c(cc2C)oc2ccccc23)[n+](C)c1
InChIInChI=1S/2C21H21N2O.3C20H19N2O/c1-13(2)15-5-6-19(23(4)12-15)17-10-18-16-7-8-22-11-21(16)24-20(18)9-14(17)3;1-13(2)15-7-8-19(23(4)12-15)17-11-18-16-6-5-9-22-21(16)24-20(18)10-14(17)3;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;1-4-14-9-10-18(22(3)12-14)16-11-17-15-7-5-6-8-19(15)23-20(17)21-13(16)2;1-4-14-9-10-16(22(3)12-14)19-13(2)11-18-20(21-19)15-7-5-6-8-17(15)23-18/h2*5-13H,1-4H3;3*5-12H,4H2,1-3H3/q5*+1/i;;3*4D2
InChIKeyZZIXQBANWBKOFG-PXVNVOSKSA-N
MW1551.02 g/mol
LogP22.84
Rot. Bonds10

About 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine

2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 157079251) has the molecular formula C102H99N10O5+5 and a molecular weight of 1551.02 g/mol. Its IUPAC name is 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
PubChem CID157079251
Molecular FormulaC102H99N10O5+5
Molecular Weight1551.02 g/mol
Exact Mass1549.81
IUPAC Name2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCc1cc2oc3cnccc3c2cc1-c1ccc(C(C)C)c[n+]1C.Cc1cc2oc3ncccc3c2cc1-c1ccc(C(C)C)c[n+]1C.[2H]C([2H])(C)c1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2nc3c(cc2C)oc2ccccc23)[n+](C)c1
InChIInChI=1S/2C21H21N2O.3C20H19N2O/c1-13(2)15-5-6-19(23(4)12-15)17-10-18-16-7-8-22-11-21(16)24-20(18)9-14(17)3;1-13(2)15-7-8-19(23(4)12-15)17-11-18-16-6-5-9-22-21(16)24-20(18)10-14(17)3;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;1-4-14-9-10-18(22(3)12-14)16-11-17-15-7-5-6-8-19(15)23-20(17)21-13(16)2;1-4-14-9-10-16(22(3)12-14)19-13(2)11-18-20(21-19)15-7-5-6-8-17(15)23-18/h2*5-13H,1-4H3;3*5-12H,4H2,1-3H3/q5*+1/i;;3*4D2
InChIKeyZZIXQBANWBKOFG-PXVNVOSKSA-N
XLogP22.84
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001551.02
LogP ≤ 522.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine (CID 157079251) is 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine is Cc1cc2oc3cnccc3c2cc1-c1ccc(C(C)C)c[n+]1C.Cc1cc2oc3ncccc3c2cc1-c1ccc(C(C)C)c[n+]1C.[2H]C([2H])(C)c1ccc(-c2cc3c(cc2C)oc2cccnc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2cc3c(nc2C)oc2ccccc23)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2nc3c(cc2C)oc2ccccc23)[n+](C)c1.
What is the InChIKey of 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine?
The InChIKey is ZZIXQBANWBKOFG-PXVNVOSKSA-N. The full InChI is InChI=1S/2C21H21N2O.3C20H19N2O/c1-13(2)15-5-6-19(23(4)12-15)17-10-18-16-7-8-22-11-21(16)24-20(18)9-14(17)3;1-13(2)15-7-8-19(23(4)12-15)17-11-18-16-6-5-9-22-21(16)24-20(18)10-14(17)3;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;1-4-14-9-10-18(22(3)12-14)16-11-17-15-7-5-6-8-19(15)23-20(17)21-13(16)2;1-4-14-9-10-16(22(3)12-14)19-13(2)11-18-20(21-19)15-7-5-6-8-17(15)23-18/h2*5-13H,1-4H3;3*5-12H,4H2,1-3H3/q5*+1/i;;3*4D2.
What are the key properties of 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine?
2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 1551.02 g/mol, XLogP of 22.84, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[3,2-b]pyridine;3-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 157079251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).