4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)

C35H32N4O6S2 — CID 139144745

IUPAC4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc(C(c2ccncc2)(c2cc[nH+]cc2)c2cc[nH+]cc2)ccn1
InChIInChI=1S/C21H16N4.2C7H8O3S/c1-9-22-10-2-17(1)21(18-3-11-23-12-4-18,19-5-13-24-14-6-19)20-7-15-25-16-8-20;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-16H;2*2-5H,1H3,(H,8,9,10)
InChIKeyBHKFWKVIZJMMLT-UHFFFAOYSA-N
MW668.80 g/mol
LogP4.29
Rot. Bonds6

About 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)

4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate) (PubChem CID 139144745) has the molecular formula C35H32N4O6S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)
PubChem CID139144745
Molecular FormulaC35H32N4O6S2
Molecular Weight668.80 g/mol
Exact Mass668.18
IUPAC Name4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc(C(c2ccncc2)(c2cc[nH+]cc2)c2cc[nH+]cc2)ccn1
InChIInChI=1S/C21H16N4.2C7H8O3S/c1-9-22-10-2-17(1)21(18-3-11-23-12-4-18,19-5-13-24-14-6-19)20-7-15-25-16-8-20;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-16H;2*2-5H,1H3,(H,8,9,10)
InChIKeyBHKFWKVIZJMMLT-UHFFFAOYSA-N
XLogP4.29
TPSA168.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-methylbenzenesulfonate;chloride
CID 140666429
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate) (CID 139144745) is 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc(C(c2ccncc2)(c2cc[nH+]cc2)c2cc[nH+]cc2)ccn1.
What is the InChIKey of 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)?
The InChIKey is BHKFWKVIZJMMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4.2C7H8O3S/c1-9-22-10-2-17(1)21(18-3-11-23-12-4-18,19-5-13-24-14-6-19)20-7-15-25-16-8-20;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-16H;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate)?
4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate) has a molecular weight of 668.80 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(pyridin-1-ium-4-yl)-pyridin-4-ylmethyl]pyridine;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 139144745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).