5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

C24H31N5O2S — CID 147985048

About 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (PubChem CID 147985048) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
• PubChem CID: 147985048
• Molecular Formula: C24H31N5O2S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.22
• IUPAC Name: 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
• SMILES: CCCCCCN(CCOCCO)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
• InChI: InChI=1S/C24H31N5O2S/c1-4-5-6-7-10-29(11-13-31-14-12-30)20-8-9-22(18(2)15-20)27-28-24-21(16-25)19(3)23(17-26)32-24/h8-9,15,30H,4-7,10-14H2,1-3H3/b28-27+
• InChIKey: ITYZLTGJDXKNFN-BYYHNAKLSA-N
• XLogP: 5.92
• TPSA: 105.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The IUPAC name of 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (CID 147985048) is 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.

What is the SMILES notation for 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The canonical SMILES for 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is CCCCCCN(CCOCCO)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.

What is the InChIKey of 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The InChIKey is ITYZLTGJDXKNFN-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-4-5-6-7-10-29(11-13-31-14-12-30)20-8-9-22(18(2)15-20)27-28-24-21(16-25)19(3)23(17-26)32-24/h8-9,15,30H,4-7,10-14H2,1-3H3/b28-27+.

What are the key properties of 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile has a molecular weight of 453.61 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is sourced from PubChem (CID 147985048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).