bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate

C72H88N6O10S — CID 21443331

About bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate

bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate (PubChem CID 21443331) has the molecular formula C72H88N6O10S and a molecular weight of 1229.59 g/mol. Its IUPAC name is bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate.

Molecular Properties

• Compound Name: bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate
• PubChem CID: 21443331
• Molecular Formula: C72H88N6O10S
• Molecular Weight: 1229.59 g/mol
• Exact Mass: 1228.63
• IUPAC Name: bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate
• SMILES: CCCOc1ccc(C(C[n+]2ccn(CCCOc3cc(C)ccc3C(C)C)c2)OCCc2ccc(C#N)cc2)cc1.CCCOc1ccc(C(C[n+]2ccn(CCCOc3cc(C)ccc3C(C)C)c2)OCCc2ccc(C#N)cc2)cc1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C36H44N3O3.H2O4S/c2*1-5-21-40-33-14-12-32(13-15-33)36(42-23-17-30-8-10-31(25-37)11-9-30)26-39-20-19-38(27-39)18-6-22-41-35-24-29(4)7-16-34(35)28(2)3;1-5(2,3)4/h2*7-16,19-20,24,27-28,36H,5-6,17-18,21-23,26H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
• InChIKey: HGEDBQKIKYZVDN-UHFFFAOYSA-L
• XLogP: 13.34
• TPSA: 200.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.59
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate?

The IUPAC name of bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate (CID 21443331) is bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate.

What is the SMILES notation for bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate?

The canonical SMILES for bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate is CCCOc1ccc(C(C[n+]2ccn(CCCOc3cc(C)ccc3C(C)C)c2)OCCc2ccc(C#N)cc2)cc1.CCCOc1ccc(C(C[n+]2ccn(CCCOc3cc(C)ccc3C(C)C)c2)OCCc2ccc(C#N)cc2)cc1.O=S(=O)([O-])[O-].

What is the InChIKey of bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate?

The InChIKey is HGEDBQKIKYZVDN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H44N3O3.H2O4S/c2*1-5-21-40-33-14-12-32(13-15-33)36(42-23-17-30-8-10-31(25-37)11-9-30)26-39-20-19-38(27-39)18-6-22-41-35-24-29(4)7-16-34(35)28(2)3;1-5(2,3)4/h2*7-16,19-20,24,27-28,36H,5-6,17-18,21-23,26H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.

What are the key properties of bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate?

bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate has a molecular weight of 1229.59 g/mol, XLogP of 13.34, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate is sourced from PubChem (CID 21443331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).