[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium

C34H33N2O3S+ — CID 22290221

About [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium

[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290221) has the molecular formula C34H33N2O3S+ and a molecular weight of 549.72 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

• Compound Name: [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
• PubChem CID: 22290221
• Molecular Formula: C34H33N2O3S+
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.22
• IUPAC Name: [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1
• InChI: InChI=1S/C34H33N2O3S/c1-34(2,3)39-30-14-20-33(21-15-30)40(31-16-10-28(11-17-31)37-24-26-8-4-6-22-35-26)32-18-12-29(13-19-32)38-25-27-9-5-7-23-36-27/h4-23H,24-25H2,1-3H3/q+1
• InChIKey: VGCMSDVFJDKGQG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?

The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290221) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?

The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.

What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?

The InChIKey is VGCMSDVFJDKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O3S/c1-34(2,3)39-30-14-20-33(21-15-30)40(31-16-10-28(11-17-31)37-24-26-8-4-6-22-35-26)32-18-12-29(13-19-32)38-25-27-9-5-7-23-36-27/h4-23H,24-25H2,1-3H3/q+1.

What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?

[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium has a molecular weight of 549.72 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).