3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine

C105H105N10O5+5 — CID 157266271

IUPAC3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILES[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cccnc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4ccncc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cnccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)cnc3oc4ccccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ncc3oc4ccccc4c23)[n+](C)c1
InChIInChI=1S/5C21H21N2O/c1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-19-21(20)16-11-22-10-9-18(16)24-19;1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-18-21(20)16-9-10-22-11-19(16)24-18;1-13(2)15-8-9-16(23(4)12-15)19-14(3)7-10-17-20(19)21-18(24-17)6-5-11-22-21;1-13(2)15-9-10-17(23(4)12-15)20-14(3)22-11-19-21(20)16-7-5-6-8-18(16)24-19;1-13(2)15-9-10-17(23(4)12-15)19-14(3)11-22-21-20(19)16-7-5-6-8-18(16)24-21/h5*5-13H,1-4H3/q5*+1/i5*1D3,13D
InChIKeyRXOXVBLNBDJEAO-ZCGMTHLXSA-N
MW1607.18 g/mol
LogP24.52
Rot. Bonds15

About 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine

3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 157266271) has the molecular formula C105H105N10O5+5 and a molecular weight of 1607.18 g/mol. Its IUPAC name is 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
PubChem CID157266271
Molecular FormulaC105H105N10O5+5
Molecular Weight1607.18 g/mol
Exact Mass1605.95
IUPAC Name3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILES[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cccnc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4ccncc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cnccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)cnc3oc4ccccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ncc3oc4ccccc4c23)[n+](C)c1
InChIInChI=1S/5C21H21N2O/c1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-19-21(20)16-11-22-10-9-18(16)24-19;1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-18-21(20)16-9-10-22-11-19(16)24-18;1-13(2)15-8-9-16(23(4)12-15)19-14(3)7-10-17-20(19)21-18(24-17)6-5-11-22-21;1-13(2)15-9-10-17(23(4)12-15)20-14(3)22-11-19-21(20)16-7-5-6-8-18(16)24-19;1-13(2)15-9-10-17(23(4)12-15)19-14(3)11-22-21-20(19)16-7-5-6-8-18(16)24-21/h5*5-13H,1-4H3/q5*+1/i5*1D3,13D
InChIKeyRXOXVBLNBDJEAO-ZCGMTHLXSA-N
XLogP24.52
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.18
LogP ≤ 524.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 157266271) is 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cccnc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4ccncc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3oc4cnccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)cnc3oc4ccccc4c23)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ncc3oc4ccccc4c23)[n+](C)c1.
What is the InChIKey of 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is RXOXVBLNBDJEAO-ZCGMTHLXSA-N. The full InChI is InChI=1S/5C21H21N2O/c1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-19-21(20)16-11-22-10-9-18(16)24-19;1-13(2)15-6-7-17(23(4)12-15)20-14(3)5-8-18-21(20)16-9-10-22-11-19(16)24-18;1-13(2)15-8-9-16(23(4)12-15)19-14(3)7-10-17-20(19)21-18(24-17)6-5-11-22-21;1-13(2)15-9-10-17(23(4)12-15)20-14(3)22-11-19-21(20)16-7-5-6-8-18(16)24-19;1-13(2)15-9-10-17(23(4)12-15)19-14(3)11-22-21-20(19)16-7-5-6-8-18(16)24-21/h5*5-13H,1-4H3/q5*+1/i5*1D3,13D.
What are the key properties of 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 1607.18 g/mol, XLogP of 24.52, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine;3-methyl-4-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;6-methyl-5-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine;8-methyl-9-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 157266271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).