tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C52H54N4O12S4 — CID 166518779

IUPACtetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2c(-c3ccc[n+](C)c3-c3cc[n+](C)cc3)ccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H26N4.4C7H8O3S/c1-25-15-9-19(10-16-25)23-21(7-5-13-27(23)3)22-8-6-14-28(4)24(22)20-11-17-26(2)18-12-20;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4
InChIKeyKUXYRLPDGAMBLV-UHFFFAOYSA-J
MW1055.29 g/mol
LogP5.58
Rot. Bonds7

About tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 166518779) has the molecular formula C52H54N4O12S4 and a molecular weight of 1055.29 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID166518779
Molecular FormulaC52H54N4O12S4
Molecular Weight1055.29 g/mol
Exact Mass1054.26
IUPAC Nametetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2c(-c3ccc[n+](C)c3-c3cc[n+](C)cc3)ccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H26N4.4C7H8O3S/c1-25-15-9-19(10-16-25)23-21(7-5-13-27(23)3)22-8-6-14-28(4)24(22)20-11-17-26(2)18-12-20;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4
InChIKeyKUXYRLPDGAMBLV-UHFFFAOYSA-J
XLogP5.58
TPSA244.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.29
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 166518779) is tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2c(-c3ccc[n+](C)c3-c3cc[n+](C)cc3)ccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is KUXYRLPDGAMBLV-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H26N4.4C7H8O3S/c1-25-15-9-19(10-16-25)23-21(7-5-13-27(23)3)22-8-6-14-28(4)24(22)20-11-17-26(2)18-12-20;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4.
What are the key properties of tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 1055.29 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonate);1-methyl-3-[1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-3-yl]-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 166518779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).