[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate

C41H40N2O7S2 — CID 22290350

IUPAC[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
SMILESCCOC(C)Oc1ccc([S+](c2cccc(OCc3ccncc3)c2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O4S.C7H8O3S/c1-3-37-26(2)40-29-10-12-32(13-11-29)41(33-8-4-6-30(22-33)38-24-27-14-18-35-19-15-27)34-9-5-7-31(23-34)39-25-28-16-20-36-21-17-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,26H,3,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVOWKSRGLEVNRPJ-UHFFFAOYSA-M
MW736.91 g/mol
LogP8.39
Rot. Bonds14

About [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate

[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 22290350) has the molecular formula C41H40N2O7S2 and a molecular weight of 736.91 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
PubChem CID22290350
Molecular FormulaC41H40N2O7S2
Molecular Weight736.91 g/mol
Exact Mass736.23
IUPAC Name[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
SMILESCCOC(C)Oc1ccc([S+](c2cccc(OCc3ccncc3)c2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O4S.C7H8O3S/c1-3-37-26(2)40-29-10-12-32(13-11-29)41(33-8-4-6-30(22-33)38-24-27-14-18-35-19-15-27)34-9-5-7-31(23-34)39-25-28-16-20-36-21-17-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,26H,3,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVOWKSRGLEVNRPJ-UHFFFAOYSA-M
XLogP8.39
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305
4-fluorobenzenesulfonate;tris[3-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945688
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
1-(1-ethoxyethoxy)-3-phenylmethoxybenzene
CID 22345861
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 57201672
1-methyl-4-phenoxybenzene;4-[(3-methylphenoxy)methyl]pyridine;1-methyl-4-phenylbenzene
CID 158309551
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-[[4-[(4-methylphenyl)methoxy]phenyl]methoxymethyl]pyridine
CID 23399976
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The IUPAC name of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (CID 22290350) is [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is CCOC(C)Oc1ccc([S+](c2cccc(OCc3ccncc3)c2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The InChIKey is VOWKSRGLEVNRPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O4S.C7H8O3S/c1-3-37-26(2)40-29-10-12-32(13-11-29)41(33-8-4-6-30(22-33)38-24-27-14-18-35-19-15-27)34-9-5-7-31(23-34)39-25-28-16-20-36-21-17-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,26H,3,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 736.91 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).