[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate

C22H21N3O5S — CID 172630195

IUPAC[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
SMILESO=CC1(c2ccccc2)CCN(c2cnnc(-c3ccccc3OS(=O)(=O)O)c2)CC1
InChIInChI=1S/C22H21N3O5S/c26-16-22(17-6-2-1-3-7-17)10-12-25(13-11-22)18-14-20(24-23-15-18)19-8-4-5-9-21(19)30-31(27,28)29/h1-9,14-16H,10-13H2,(H,27,28,29)
InChIKeyCPHVTARQODVDCE-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.06
Rot. Bonds6

About [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate

[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate (PubChem CID 172630195) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
PubChem CID172630195
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
SMILESO=CC1(c2ccccc2)CCN(c2cnnc(-c3ccccc3OS(=O)(=O)O)c2)CC1
InChIInChI=1S/C22H21N3O5S/c26-16-22(17-6-2-1-3-7-17)10-12-25(13-11-22)18-14-20(24-23-15-18)19-8-4-5-9-21(19)30-31(27,28)29/h1-9,14-16H,10-13H2,(H,27,28,29)
InChIKeyCPHVTARQODVDCE-UHFFFAOYSA-N
XLogP3.06
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate?
The IUPAC name of [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate (CID 172630195) is [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate is O=CC1(c2ccccc2)CCN(c2cnnc(-c3ccccc3OS(=O)(=O)O)c2)CC1.
What is the InChIKey of [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate?
The InChIKey is CPHVTARQODVDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-16-22(17-6-2-1-3-7-17)10-12-25(13-11-22)18-14-20(24-23-15-18)19-8-4-5-9-21(19)30-31(27,28)29/h1-9,14-16H,10-13H2,(H,27,28,29).
What are the key properties of [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate?
[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate has a molecular weight of 439.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 172630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).