5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile

C24H28N7OS+ — CID 87849830

About 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile

5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile (PubChem CID 87849830) has the molecular formula C24H28N7OS+ and a molecular weight of 462.60 g/mol. Its IUPAC name is 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile
• PubChem CID: 87849830
• Molecular Formula: C24H28N7OS+
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.21
• IUPAC Name: 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCn3cc[n+](C)c3)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C24H28N7OS/c1-6-31(12-14-32-13-11-30-10-9-29(5)17-30)20-7-8-21(18(2)15-20)27-28-24-23(26-4)19(3)22(16-25)33-24/h7-10,15,17H,6,11-14H2,1-3,5H3/q+1/b28-27+
• InChIKey: NQKVEFVHOQFQIA-BYYHNAKLSA-N
• XLogP: 5.37
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile?

The IUPAC name of 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile (CID 87849830) is 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile.

What is the SMILES notation for 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile?

The canonical SMILES for 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile is [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCn3cc[n+](C)c3)cc2C)sc(C#N)c1C.

What is the InChIKey of 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile?

The InChIKey is NQKVEFVHOQFQIA-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H28N7OS/c1-6-31(12-14-32-13-11-30-10-9-29(5)17-30)20-7-8-21(18(2)15-20)27-28-24-23(26-4)19(3)22(16-25)33-24/h7-10,15,17H,6,11-14H2,1-3,5H3/q+1/b28-27+.

What are the key properties of 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile?

5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile is sourced from PubChem (CID 87849830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).