[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate

C22H20N4O4S — CID 139071002

IUPAC[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate
SMILESN/C(Nc1ccccc1)=[NH+]\c1ccccc1.O=S(=O)([O-])c1ccc(O)c2ncccc12
InChIInChI=1S/C13H13N3.C9H7NO4S/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-10H,(H3,14,15,16);1-5,11H,(H,12,13,14)
InChIKeyOCHYUTAYDQEFMN-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.67
Rot. Bonds3

About [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate

[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate (PubChem CID 139071002) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate.

Molecular Properties

Compound Name[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate
PubChem CID139071002
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate
SMILESN/C(Nc1ccccc1)=[NH+]\c1ccccc1.O=S(=O)([O-])c1ccc(O)c2ncccc12
InChIInChI=1S/C13H13N3.C9H7NO4S/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-10H,(H3,14,15,16);1-5,11H,(H,12,13,14)
InChIKeyOCHYUTAYDQEFMN-UHFFFAOYSA-N
XLogP1.67
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate?
The IUPAC name of [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate (CID 139071002) is [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate.
What is the SMILES notation for [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate?
The canonical SMILES for [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate is N/C(Nc1ccccc1)=[NH+]\c1ccccc1.O=S(=O)([O-])c1ccc(O)c2ncccc12.
What is the InChIKey of [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate?
The InChIKey is OCHYUTAYDQEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.C9H7NO4S/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-10H,(H3,14,15,16);1-5,11H,(H,12,13,14).
What are the key properties of [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate?
[amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate has a molecular weight of 436.49 g/mol, XLogP of 1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(anilino)methylidene]-phenylazanium;8-hydroxyquinoline-5-sulfonate is sourced from PubChem (CID 139071002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).