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

C32H49N6O4S+ — CID 87850296

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

butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 87850296) has the molecular formula C32H49N6O4S+ and a molecular weight of 613.85 g/mol. Its IUPAC name is butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 87850296
• Molecular Formula: C32H49N6O4S+
• Molecular Weight: 613.85 g/mol
• Exact Mass: 613.35
• IUPAC Name: butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCC[N+](C)(C)CCCC)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C32H49N6O4S/c1-8-10-14-38(6,7)15-17-40-19-21-42-23-22-41-20-18-39-16-13-37(9-2)28-11-12-29(26(3)24-28)35-36-32-31(34-5)27(4)30(25-33)43-32/h11-12,24H,8-10,13-23H2,1-4,6-7H3/q+1/b36-35+
• InChIKey: ASNHPMSLFRYVMT-ULDVOPSXSA-N
• XLogP: 6.97
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.85
LogP ≤ 5	6.97
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 butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium (CID 87850296) is butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium.

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

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

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

The InChIKey is ASNHPMSLFRYVMT-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H49N6O4S/c1-8-10-14-38(6,7)15-17-40-19-21-42-23-22-41-20-18-39-16-13-37(9-2)28-11-12-29(26(3)24-28)35-36-32-31(34-5)27(4)30(25-33)43-32/h11-12,24H,8-10,13-23H2,1-4,6-7H3/q+1/b36-35+.

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

butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 613.85 g/mol, XLogP of 6.97, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 87850296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).