N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C21H33N4OS+ — CID 59207762

About N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 59207762) has the molecular formula C21H33N4OS+ and a molecular weight of 389.59 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

• Compound Name: N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
• PubChem CID: 59207762
• Molecular Formula: C21H33N4OS+
• Molecular Weight: 389.59 g/mol
• Exact Mass: 389.24
• IUPAC Name: N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
• SMILES: CCN(CC(C)COC(C)(C)C)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
• InChI: InChI=1S/C21H33N4OS/c1-8-25(14-16(2)15-26-21(4,5)6)18-9-10-19(17(3)13-18)22-23-20-24(7)11-12-27-20/h9-13,16H,8,14-15H2,1-7H3/q+1
• InChIKey: UZQCHZDWUFKNEP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 41.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?

The IUPAC name of N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 59207762) is N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

What is the SMILES notation for N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?

The canonical SMILES for N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is CCN(CC(C)COC(C)(C)C)c1ccc(/N=N/c2scc[n+]2C)c(C)c1.

What is the InChIKey of N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?

The InChIKey is UZQCHZDWUFKNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N4OS/c1-8-25(14-16(2)15-26-21(4,5)6)18-9-10-19(17(3)13-18)22-23-20-24(7)11-12-27-20/h9-13,16H,8,14-15H2,1-7H3/q+1.

What are the key properties of N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?

N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 389.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 59207762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).