bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium

C28H32N2O6S2 — CID 45048102

IUPACbis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1CC[n+]1ccccc1C
InChIInChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyYYHUVVJZSNMDRA-UHFFFAOYSA-L
MW556.71 g/mol
LogP3.38
Rot. Bonds5

About bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium

bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium (PubChem CID 45048102) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
PubChem CID45048102
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC Namebis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1CC[n+]1ccccc1C
InChIInChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyYYHUVVJZSNMDRA-UHFFFAOYSA-L
XLogP3.38
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045
2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 88724148
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The IUPAC name of bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium (CID 45048102) is bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The canonical SMILES for bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1CC[n+]1ccccc1C.
What is the InChIKey of bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The InChIKey is YYHUVVJZSNMDRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.
What are the key properties of bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium has a molecular weight of 556.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 45048102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).