6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride

C17H16ClN3S — CID 70635363

IUPAC6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride
SMILESNc1cn[n+](-c2ccccc2)c(SCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C17H15N3S.ClH/c18-15-11-17(21-13-14-7-3-1-4-8-14)20(19-12-15)16-9-5-2-6-10-16;/h1-12,18H,13H2;1H
InChIKeyPGLNOCJMCFWUTJ-UHFFFAOYSA-N
MW329.86 g/mol
LogP0.24
Rot. Bonds4

About 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride

6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride (PubChem CID 70635363) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride.

Molecular Properties

Compound Name6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride
PubChem CID70635363
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride
SMILESNc1cn[n+](-c2ccccc2)c(SCc2ccccc2)c1.[Cl-]
InChIInChI=1S/C17H15N3S.ClH/c18-15-11-17(21-13-14-7-3-1-4-8-14)20(19-12-15)16-9-5-2-6-10-16;/h1-12,18H,13H2;1H
InChIKeyPGLNOCJMCFWUTJ-UHFFFAOYSA-N
XLogP0.24
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride?
The IUPAC name of 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride (CID 70635363) is 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride.
What is the SMILES notation for 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride?
The canonical SMILES for 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride is Nc1cn[n+](-c2ccccc2)c(SCc2ccccc2)c1.[Cl-].
What is the InChIKey of 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride?
The InChIKey is PGLNOCJMCFWUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S.ClH/c18-15-11-17(21-13-14-7-3-1-4-8-14)20(19-12-15)16-9-5-2-6-10-16;/h1-12,18H,13H2;1H.
What are the key properties of 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride?
6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride has a molecular weight of 329.86 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-phenylpyridazin-1-ium-4-amine chloride is sourced from PubChem (CID 70635363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).