2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium

C36H59N7O3S+2 — CID 87850328

About 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium

2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium (PubChem CID 87850328) has the molecular formula C36H59N7O3S+2 and a molecular weight of 669.98 g/mol. Its IUPAC name is 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium.

Molecular Properties

• Compound Name: 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium
• PubChem CID: 87850328
• Molecular Formula: C36H59N7O3S+2
• Molecular Weight: 669.98 g/mol
• Exact Mass: 669.44
• IUPAC Name: 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCC[N+](CC)(CC)CC)CCOCC[N+](CC)(CC)CC)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C36H59N7O3S/c1-10-42(11-2,12-3)20-24-44-22-18-41(19-23-45-26-27-46-25-21-43(13-4,14-5)15-6)32-16-17-33(30(7)28-32)39-40-36-35(38-9)31(8)34(29-37)47-36/h16-17,28H,10-15,18-27H2,1-8H3/q+2/b40-39+
• InChIKey: OORKCRQKJAYRKM-XQQUEIPISA-N
• XLogP: 7.81
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.98
LogP ≤ 5	7.81
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium?

The IUPAC name of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium (CID 87850328) is 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium.

What is the SMILES notation for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium?

The canonical SMILES for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCC[N+](CC)(CC)CC)CCOCC[N+](CC)(CC)CC)cc2C)sc(C#N)c1C.

What is the InChIKey of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium?

The InChIKey is OORKCRQKJAYRKM-XQQUEIPISA-N. The full InChI is InChI=1S/C36H59N7O3S/c1-10-42(11-2,12-3)20-24-44-22-18-41(19-23-45-26-27-46-25-21-43(13-4,14-5)15-6)32-16-17-33(30(7)28-32)39-40-36-35(38-9)31(8)34(29-37)47-36/h16-17,28H,10-15,18-27H2,1-8H3/q+2/b40-39+.

What are the key properties of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium?

2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium has a molecular weight of 669.98 g/mol, XLogP of 7.81, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium is sourced from PubChem (CID 87850328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).