bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium

C26H28N2O6S2 — CID 22116849

IUPACbis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2.2C7H8O3S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,11-12H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyBUVPVMGLSUXURG-UHFFFAOYSA-L
MW528.65 g/mol
LogP2.76
Rot. Bonds5

About bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium

bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium (PubChem CID 22116849) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium
PubChem CID22116849
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Namebis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2.2C7H8O3S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,11-12H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyBUVPVMGLSUXURG-UHFFFAOYSA-L
XLogP2.76
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium?
The IUPAC name of bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium (CID 22116849) is bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium.
What is the SMILES notation for bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium?
The canonical SMILES for bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.c1cc[n+](CC[n+]2ccccc2)cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium?
The InChIKey is BUVPVMGLSUXURG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N2.2C7H8O3S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,11-12H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.
What are the key properties of bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium?
bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium has a molecular weight of 528.65 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium is sourced from PubChem (CID 22116849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).