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

C32H40NO6S+ — CID 22290230

IUPAC[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
SMILESCN(C)c1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H40NO6S/c1-31(2,3)38-29(34)21-36-24-12-16-26(17-13-24)40(28-11-9-10-23(20-28)33(7)8)27-18-14-25(15-19-27)37-22-30(35)39-32(4,5)6/h9-20H,21-22H2,1-8H3/q+1
InChIKeyLPDZGCSQYDGTEF-UHFFFAOYSA-N
MW566.74 g/mol
LogP6.29
Rot. Bonds10

About [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 22290230) has the molecular formula C32H40NO6S+ and a molecular weight of 566.74 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
PubChem CID22290230
Molecular FormulaC32H40NO6S+
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC Name[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
SMILESCN(C)c1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H40NO6S/c1-31(2,3)38-29(34)21-36-24-12-16-26(17-13-24)40(28-11-9-10-23(20-28)33(7)8)27-18-14-25(15-19-27)37-22-30(35)39-32(4,5)6/h9-20H,21-22H2,1-8H3/q+1
InChIKeyLPDZGCSQYDGTEF-UHFFFAOYSA-N
XLogP6.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
CID 18945686
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
[4-[3-(dimethylamino)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 58491353
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The IUPAC name of [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 22290230) is [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.
What is the SMILES notation for [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The canonical SMILES for [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CN(C)c1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
The InChIKey is LPDZGCSQYDGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40NO6S/c1-31(2,3)38-29(34)21-36-24-12-16-26(17-13-24)40(28-11-9-10-23(20-28)33(7)8)27-18-14-25(15-19-27)37-22-30(35)39-32(4,5)6/h9-20H,21-22H2,1-8H3/q+1.
What are the key properties of [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?
[3-(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 [3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 22290230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).