[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate

C18H19N4O4S+ — CID 58096318

IUPAC[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate
SMILESCc1cc(OCC[n+]2ccc(N)cc2)cc(OS(=O)(=O)c2ccncn2)c1
InChIInChI=1S/C18H18N4O4S/c1-14-10-16(25-9-8-22-6-3-15(19)4-7-22)12-17(11-14)26-27(23,24)18-2-5-20-13-21-18/h2-7,10-13,19H,8-9H2,1H3/p+1
InChIKeyXSQLYTJGQPZNEM-UHFFFAOYSA-O
MW387.44 g/mol
LogP1.50
Rot. Bonds7

About [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate

[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate (PubChem CID 58096318) has the molecular formula C18H19N4O4S+ and a molecular weight of 387.44 g/mol. Its IUPAC name is [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate.

Molecular Properties

Compound Name[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate
PubChem CID58096318
Molecular FormulaC18H19N4O4S+
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate
SMILESCc1cc(OCC[n+]2ccc(N)cc2)cc(OS(=O)(=O)c2ccncn2)c1
InChIInChI=1S/C18H18N4O4S/c1-14-10-16(25-9-8-22-6-3-15(19)4-7-22)12-17(11-14)26-27(23,24)18-2-5-20-13-21-18/h2-7,10-13,19H,8-9H2,1H3/p+1
InChIKeyXSQLYTJGQPZNEM-UHFFFAOYSA-O
XLogP1.50
TPSA108.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate?
The IUPAC name of [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate (CID 58096318) is [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate.
What is the SMILES notation for [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate?
The canonical SMILES for [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate is Cc1cc(OCC[n+]2ccc(N)cc2)cc(OS(=O)(=O)c2ccncn2)c1.
What is the InChIKey of [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate?
The InChIKey is XSQLYTJGQPZNEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O4S/c1-14-10-16(25-9-8-22-6-3-15(19)4-7-22)12-17(11-14)26-27(23,24)18-2-5-20-13-21-18/h2-7,10-13,19H,8-9H2,1H3/p+1.
What are the key properties of [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate?
[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate has a molecular weight of 387.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate is sourced from PubChem (CID 58096318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).