N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate

C23H30N4O4S2 — CID 87611479

About N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate

N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (PubChem CID 87611479) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
• PubChem CID: 87611479
• Molecular Formula: C23H30N4O4S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
• SMILES: CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c(C)[n+]2C)c(C)c1.COS(=O)(=O)[O-]
• InChI: InChI=1S/C22H27N4S.CH4O4S/c1-6-26(15-19-10-8-7-9-11-19)20-12-13-21(16(2)14-20)23-24-22-25(5)17(3)18(4)27-22;1-5-6(2,3)4/h7-14H,6,15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: KBWDQZDMHASCOR-UHFFFAOYSA-M
• XLogP: 5.03
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?

The IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate (CID 87611479) is N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate.

What is the SMILES notation for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?

The canonical SMILES for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c(C)[n+]2C)c(C)c1.COS(=O)(=O)[O-].

What is the InChIKey of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?

The InChIKey is KBWDQZDMHASCOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N4S.CH4O4S/c1-6-26(15-19-10-8-7-9-11-19)20-12-13-21(16(2)14-20)23-24-22-25(5)17(3)18(4)27-22;1-5-6(2,3)4/h7-14H,6,15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate?

N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate has a molecular weight of 490.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate is sourced from PubChem (CID 87611479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).