bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium

C46H40N2O6S2 — CID 6505042

IUPACbis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
SMILESC(=C/c1ccc(-[n+]2ccccc2)cc1)\c1ccc(/C=C/c2ccc(-[n+]3ccccc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H26N2.2C7H8O3S/c1-3-23-33(24-4-1)31-19-15-29(16-20-31)13-11-27-7-9-28(10-8-27)12-14-30-17-21-32(22-18-30)34-25-5-2-6-26-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-26H;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b13-11+,14-12+;;
InChIKeyQFIJROMACQXHMV-VCHVFRDLSA-L
MW780.97 g/mol
LogP8.38
Rot. Bonds8

About bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium

bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium (PubChem CID 6505042) has the molecular formula C46H40N2O6S2 and a molecular weight of 780.97 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
PubChem CID6505042
Molecular FormulaC46H40N2O6S2
Molecular Weight780.97 g/mol
Exact Mass780.23
IUPAC Namebis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
SMILESC(=C/c1ccc(-[n+]2ccccc2)cc1)\c1ccc(/C=C/c2ccc(-[n+]3ccccc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H26N2.2C7H8O3S/c1-3-23-33(24-4-1)31-19-15-29(16-20-31)13-11-27-7-9-28(10-8-27)12-14-30-17-21-32(22-18-30)34-25-5-2-6-26-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-26H;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b13-11+,14-12+;;
InChIKeyQFIJROMACQXHMV-VCHVFRDLSA-L
XLogP8.38
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
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CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
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CID 12011810
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
CID 177393565
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium?
The IUPAC name of bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium (CID 6505042) is bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium.
What is the SMILES notation for bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium?
The canonical SMILES for bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium is C(=C/c1ccc(-[n+]2ccccc2)cc1)\c1ccc(/C=C/c2ccc(-[n+]3ccccc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium?
The InChIKey is QFIJROMACQXHMV-VCHVFRDLSA-L. The full InChI is InChI=1S/C32H26N2.2C7H8O3S/c1-3-23-33(24-4-1)31-19-15-29(16-20-31)13-11-27-7-9-28(10-8-27)12-14-30-17-21-32(22-18-30)34-25-5-2-6-26-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-26H;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b13-11+,14-12+;;.
What are the key properties of bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium?
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium has a molecular weight of 780.97 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 6505042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).