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

C30H37F3N2O6S2 — CID 18945686

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

bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945686) has the molecular formula C30H37F3N2O6S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

• Compound Name: bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
• PubChem CID: 18945686
• Molecular Formula: C30H37F3N2O6S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.20
• IUPAC Name: bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
• SMILES: CN(C)c1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])CC(F)(F)F
• InChI: InChI=1S/C28H35N2O3S.C2H3F3O3S/c1-28(2,3)33-27(31)20-32-23-12-18-26(19-13-23)34(24-14-8-21(9-15-24)29(4)5)25-16-10-22(11-17-25)30(6)7;3-2(4,5)1-9(6,7)8/h8-19H,20H2,1-7H3;1H2,(H,6,7,8)/q+1;/p-1
• InChIKey: QWXNUGPNQDMLJC-UHFFFAOYSA-M
• XLogP: 5.73
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?

The IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945686) is bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

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

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

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

The InChIKey is QWXNUGPNQDMLJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35N2O3S.C2H3F3O3S/c1-28(2,3)33-27(31)20-32-23-12-18-26(19-13-23)34(24-14-8-21(9-15-24)29(4)5)25-16-10-22(11-17-25)30(6)7;3-2(4,5)1-9(6,7)8/h8-19H,20H2,1-7H3;1H2,(H,6,7,8)/q+1;/p-1.

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

bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 642.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).