2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C25H29N2O+ — CID 158083109

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

2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158083109) has the molecular formula C25H29N2O+ and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158083109
• Molecular Formula: C25H29N2O+
• Molecular Weight: 377.54 g/mol
• Exact Mass: 377.25
• IUPAC Name: 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)c1
• InChI: InChI=1S/C25H29N2O/c1-15(2)17-9-12-20(27(7)14-17)22-16(3)8-10-18-19-11-13-21(25(4,5)6)26-24(19)28-23(18)22/h8-15H,1-7H3/q+1/i1D3,15D
• InChIKey: VBIICQBQFGVDGW-SZWUKCIMSA-N
• XLogP: 6.20
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158083109) is 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)c1.

What is the InChIKey of 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is VBIICQBQFGVDGW-SZWUKCIMSA-N. The full InChI is InChI=1S/C25H29N2O/c1-15(2)17-9-12-20(27(7)14-17)22-16(3)8-10-18-19-11-13-21(25(4,5)6)26-24(19)28-23(18)22/h8-15H,1-7H3/q+1/i1D3,15D.

What are the key properties of 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 377.54 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).