[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C32H40NO6S+ — CID 18381187

About [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 18381187) has the molecular formula C32H40NO6S+ and a molecular weight of 566.74 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• PubChem CID: 18381187
• Molecular Formula: C32H40NO6S+
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.26
• IUPAC Name: [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• SMILES: CN(C)c1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H40NO6S/c1-31(2,3)38-29(34)21-36-24-11-17-27(18-12-24)40(26-15-9-23(10-16-26)33(7)8)28-19-13-25(14-20-28)37-22-30(35)39-32(4,5)6/h9-20H,21-22H2,1-8H3/q+1
• InChIKey: FMSQNRMGWWPLAI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The IUPAC name of [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 18381187) is [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

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

The canonical SMILES for [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CN(C)c1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.

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

The InChIKey is FMSQNRMGWWPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40NO6S/c1-31(2,3)38-29(34)21-36-24-11-17-27(18-12-24)40(26-15-9-23(10-16-26)33(7)8)28-19-13-25(14-20-28)37-22-30(35)39-32(4,5)6/h9-20H,21-22H2,1-8H3/q+1.

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

[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 566.74 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 18381187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).