4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide

C34H32ClIN2O3S — CID 139077545

IUPAC4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
SMILESC[n+]1ccc(/C=C/c2ccccc2)cc1.C[n+]1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[I-]
InChIInChI=1S/2C14H14N.C6H5ClO3S.HI/c2*1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-5-1-3-6(4-2-5)11(8,9)10;/h2*2-12H,1H3;1-4H,(H,8,9,10);1H/q2*+1;;/p-2/b2*8-7+;;
InChIKeyLAIRQHFZMRMZCQ-COYDWXKQSA-L
MW711.07 g/mol
LogP3.61
Rot. Bonds5

About 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide

4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide (PubChem CID 139077545) has the molecular formula C34H32ClIN2O3S and a molecular weight of 711.07 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
PubChem CID139077545
Molecular FormulaC34H32ClIN2O3S
Molecular Weight711.07 g/mol
Exact Mass710.09
IUPAC Name4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
SMILESC[n+]1ccc(/C=C/c2ccccc2)cc1.C[n+]1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[I-]
InChIInChI=1S/2C14H14N.C6H5ClO3S.HI/c2*1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-5-1-3-6(4-2-5)11(8,9)10;/h2*2-12H,1H3;1-4H,(H,8,9,10);1H/q2*+1;;/p-2/b2*8-7+;;
InChIKeyLAIRQHFZMRMZCQ-COYDWXKQSA-L
XLogP3.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.07
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide?
The IUPAC name of 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide (CID 139077545) is 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide.
What is the SMILES notation for 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide?
The canonical SMILES for 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide is C[n+]1ccc(/C=C/c2ccccc2)cc1.C[n+]1ccc(/C=C/c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[I-].
What is the InChIKey of 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide?
The InChIKey is LAIRQHFZMRMZCQ-COYDWXKQSA-L. The full InChI is InChI=1S/2C14H14N.C6H5ClO3S.HI/c2*1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-5-1-3-6(4-2-5)11(8,9)10;/h2*2-12H,1H3;1-4H,(H,8,9,10);1H/q2*+1;;/p-2/b2*8-7+;;.
What are the key properties of 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide?
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide has a molecular weight of 711.07 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide is sourced from PubChem (CID 139077545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).