2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium

C39H54N9O4S2+ — CID 169426464

About 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium

2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium (PubChem CID 169426464) has the molecular formula C39H54N9O4S2+ and a molecular weight of 777.05 g/mol. Its IUPAC name is 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium.

Molecular Properties

• Compound Name: 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium
• PubChem CID: 169426464
• Molecular Formula: C39H54N9O4S2+
• Molecular Weight: 777.05 g/mol
• Exact Mass: 776.37
• IUPAC Name: 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium
• SMILES: [C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCC[N+](CC)(CC)CC)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(N)c(C#N)c1C
• InChI: InChI=1S/C32H49N6O4S.C7H5N3S/c1-8-37(14-16-39-18-20-41-22-23-42-21-19-40-17-15-38(9-2,10-3)11-4)28-12-13-30(26(5)24-28)35-36-32-29(25-33)27(6)31(34-7)43-32;1-4-5(3-8)6(9)11-7(4)10-2/h12-13,24H,8-11,14-23H2,1-6H3;9H2,1H3/q+1;/b36-35+
• InChIKey: JJUOZLNGZHIRAS-KPYQYLATSA-N
• XLogP: 9.03
• TPSA: 147.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.05
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium?

The IUPAC name of 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium (CID 169426464) is 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium.

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

The canonical SMILES for 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium is [C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCOCCOCCOCC[N+](CC)(CC)CC)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(N)c(C#N)c1C.

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

The InChIKey is JJUOZLNGZHIRAS-KPYQYLATSA-N. The full InChI is InChI=1S/C32H49N6O4S.C7H5N3S/c1-8-37(14-16-39-18-20-41-22-23-42-21-19-40-17-15-38(9-2,10-3)11-4)28-12-13-30(26(5)24-28)35-36-32-29(25-33)27(6)31(34-7)43-32;1-4-5(3-8)6(9)11-7(4)10-2/h12-13,24H,8-11,14-23H2,1-6H3;9H2,1H3/q+1;/b36-35+;.

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

2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium has a molecular weight of 777.05 g/mol, XLogP of 9.03, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium is sourced from PubChem (CID 169426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).