4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C22H24NO4S+ — CID 10692193

IUPAC4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(-c3cc[n+](CCCCS(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H23NO4S/c1-27-22-10-8-20(9-11-22)18-4-6-19(7-5-18)21-12-15-23(16-13-21)14-2-3-17-28(24,25)26/h4-13,15-16H,2-3,14,17H2,1H3/p+1
InChIKeyOWABNDNXDNHNGC-UHFFFAOYSA-O
MW398.50 g/mol
LogP3.98
Rot. Bonds8

About 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 10692193) has the molecular formula C22H24NO4S+ and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID10692193
Molecular FormulaC22H24NO4S+
Molecular Weight398.50 g/mol
Exact Mass398.14
IUPAC Name4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(-c3cc[n+](CCCCS(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H23NO4S/c1-27-22-10-8-20(9-11-22)18-4-6-19(7-5-18)21-12-15-23(16-13-21)14-2-3-17-28(24,25)26/h4-13,15-16H,2-3,14,17H2,1H3/p+1
InChIKeyOWABNDNXDNHNGC-UHFFFAOYSA-O
XLogP3.98
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 10692193) is 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is COc1ccc(-c2ccc(-c3cc[n+](CCCCS(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is OWABNDNXDNHNGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO4S/c1-27-22-10-8-20(9-11-22)18-4-6-19(7-5-18)21-12-15-23(16-13-21)14-2-3-17-28(24,25)26/h4-13,15-16H,2-3,14,17H2,1H3/p+1.
What are the key properties of 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 398.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 10692193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).