3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid

C22H26N4O10S2 — CID 59032505

About 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid

3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid (PubChem CID 59032505) has the molecular formula C22H26N4O10S2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid
• PubChem CID: 59032505
• Molecular Formula: C22H26N4O10S2
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.11
• IUPAC Name: 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid
• SMILES: [C-]#[N+]/C(C#N)=c1/cc(OCCOCCCS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCCS(O)(O)O
• InChI: InChI=1S/C22H26N4O10S2/c1-25-19(15-23)17-13-22(36-10-8-34-6-4-12-38(30,31)32)18(20(16-24)26-2)14-21(17)35-9-7-33-5-3-11-37(27,28)29/h13-14,27-29H,3-12H2,(H,30,31,32)/b19-17-,20-18+
• InChIKey: GMHWWMPPIODGFV-YAFCTCPESA-N
• XLogP: 1.47
• TPSA: 208.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid (CID 59032505) is 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid is [C-]#[N+]/C(C#N)=c1/cc(OCCOCCCS(=O)(=O)O)/c(=C(\C#N)[N+]#[C-])cc1OCCOCCCS(O)(O)O.

What is the InChIKey of 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid?

The InChIKey is GMHWWMPPIODGFV-YAFCTCPESA-N. The full InChI is InChI=1S/C22H26N4O10S2/c1-25-19(15-23)17-13-22(36-10-8-34-6-4-12-38(30,31)32)18(20(16-24)26-2)14-21(17)35-9-7-33-5-3-11-37(27,28)29/h13-14,27-29H,3-12H2,(H,30,31,32)/b19-17-,20-18+.

What are the key properties of 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid?

3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid has a molecular weight of 570.60 g/mol, XLogP of 1.47, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[2-[3-(trihydroxy-λ4-sulfanyl)propoxy]ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59032505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).