4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate

C36H35N4O7S- — CID 59032493

About 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate

4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate (PubChem CID 59032493) has the molecular formula C36H35N4O7S- and a molecular weight of 667.76 g/mol. Its IUPAC name is 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate
• PubChem CID: 59032493
• Molecular Formula: C36H35N4O7S-
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.22
• IUPAC Name: 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate
• SMILES: [C-]#[N+]/C(C#N)=c1/cc(OCCOCCC(CS(=O)(=O)[O-])c2ccccc2)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCC(C)c1ccccc1
• InChI: InChI=1S/C36H36N4O7S/c1-27(28-10-6-4-7-11-28)14-16-44-18-20-46-35-22-32(34(25-38)40-3)36(23-31(35)33(24-37)39-2)47-21-19-45-17-15-30(26-48(41,42)43)29-12-8-5-9-13-29/h4-13,22-23,27,30H,14-21,26H2,1H3,(H,41,42,43)/p-1/b33-31-,34-32+
• InChIKey: APYBYTDGBAPBFL-IUQQBYGBSA-M
• XLogP: 4.49
• TPSA: 150.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate?

The IUPAC name of 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate (CID 59032493) is 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate.

What is the SMILES notation for 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate?

The canonical SMILES for 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate is [C-]#[N+]/C(C#N)=c1/cc(OCCOCCC(CS(=O)(=O)[O-])c2ccccc2)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCC(C)c1ccccc1.

What is the InChIKey of 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate?

The InChIKey is APYBYTDGBAPBFL-IUQQBYGBSA-M. The full InChI is InChI=1S/C36H36N4O7S/c1-27(28-10-6-4-7-11-28)14-16-44-18-20-46-35-22-32(34(25-38)40-3)36(23-31(35)33(24-37)39-2)47-21-19-45-17-15-30(26-48(41,42)43)29-12-8-5-9-13-29/h4-13,22-23,27,30H,14-21,26H2,1H3,(H,41,42,43)/p-1/b33-31-,34-32+.

What are the key properties of 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate?

4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate has a molecular weight of 667.76 g/mol, XLogP of 4.49, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenylbutoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-2-phenylbutane-1-sulfonate is sourced from PubChem (CID 59032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).