N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate

C18H20N4O4S2 — CID 87611259

IUPACN-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C17H16N4S.CH4O4S/c1-21-11-12-22-17(21)20-19-16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14;1-5-6(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4)
InChIKeyLLKYRXUFVPHCBV-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.69
Rot. Bonds6

About N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate

N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (PubChem CID 87611259) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.

Molecular Properties

Compound NameN-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
PubChem CID87611259
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C17H16N4S.CH4O4S/c1-21-11-12-22-17(21)20-19-16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14;1-5-6(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4)
InChIKeyLLKYRXUFVPHCBV-UHFFFAOYSA-N
XLogP3.69
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The IUPAC name of N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (CID 87611259) is N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.
What is the SMILES notation for N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The canonical SMILES for N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccsc1/N=N/c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
The InChIKey is LLKYRXUFVPHCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S.CH4O4S/c1-21-11-12-22-17(21)20-19-16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14;1-5-6(2,3)4/h2-12H,13H2,1H3;1H3,(H,2,3,4).
What are the key properties of N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?
N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate has a molecular weight of 420.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is sourced from PubChem (CID 87611259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).