2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium

C30H45N6O4S+ — CID 87849786

About 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium

2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium (PubChem CID 87849786) has the molecular formula C30H45N6O4S+ and a molecular weight of 585.80 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium
• PubChem CID: 87849786
• Molecular Formula: C30H45N6O4S+
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.32
• IUPAC Name: 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCC[N+](C)(C)CC)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C30H45N6O4S/c1-8-35(12-14-37-16-18-39-20-21-40-19-17-38-15-13-36(6,7)9-2)26-10-11-27(24(3)22-26)33-34-30-29(32-5)25(4)28(23-31)41-30/h10-11,22H,8-9,12-21H2,1-4,6-7H3/q+1/b34-33+
• InChIKey: LEDKHMLCEGAZBG-JEIPZWNWSA-N
• XLogP: 6.19
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium?

The IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium (CID 87849786) is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium.

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

The canonical SMILES for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium is [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCC[N+](C)(C)CC)cc2C)sc(C#N)c1C.

What is the InChIKey of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium?

The InChIKey is LEDKHMLCEGAZBG-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H45N6O4S/c1-8-35(12-14-37-16-18-39-20-21-40-19-17-38-15-13-36(6,7)9-2)26-10-11-27(24(3)22-26)33-34-30-29(32-5)25(4)28(23-31)41-30/h10-11,22H,8-9,12-21H2,1-4,6-7H3/q+1/b34-33+.

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

2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium has a molecular weight of 585.80 g/mol, XLogP of 6.19, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 87849786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).