[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate

C50H57N2O8S2+ — CID 161324263

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H35N2O5S.C14H22O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h4-23H,24-26H2,1-3H3;7-9,11-12H,2-6,10,13H2,1H3/q+1;
InChIKeyVKODOTAHXXWUNA-UHFFFAOYSA-N
MW878.15 g/mol
LogP11.20
Rot. Bonds21

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

[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate (PubChem CID 161324263) has the molecular formula C50H57N2O8S2+ and a molecular weight of 878.15 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate
PubChem CID161324263
Molecular FormulaC50H57N2O8S2+
Molecular Weight878.15 g/mol
Exact Mass877.36
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H35N2O5S.C14H22O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h4-23H,24-26H2,1-3H3;7-9,11-12H,2-6,10,13H2,1H3/q+1;
InChIKeyVKODOTAHXXWUNA-UHFFFAOYSA-N
XLogP11.20
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.15
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290238
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate
CID 22290262
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290221
CID 157196428
CID 157196428
CID 159146829
CID 159146829
CID 161209831
CID 161209831
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate (CID 161324263) is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate?
The InChIKey is VKODOTAHXXWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N2O5S.C14H22O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h4-23H,24-26H2,1-3H3;7-9,11-12H,2-6,10,13H2,1H3/q+1;.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate?
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate has a molecular weight of 878.15 g/mol, XLogP of 11.20, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;octyl benzenesulfonate is sourced from PubChem (CID 161324263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).