3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid

C58H74N7O9S4+3 — CID 58798347

About 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid

3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid (PubChem CID 58798347) has the molecular formula C58H74N7O9S4+3 and a molecular weight of 1141.54 g/mol. Its IUPAC name is 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 58798347
• Molecular Formula: C58H74N7O9S4+3
• Molecular Weight: 1141.54 g/mol
• Exact Mass: 1140.44
• IUPAC Name: 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2cc3ccccc3cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCCC(=O)NCCCCCN1CCSC1=CC=[N+]1CC[N+](=CC=C2SCCN2CCCS(=O)(=O)O)CC1
• InChI: InChI=1S/C58H71N7O9S4/c1-2-45(40-56-65(26-14-38-78(70,71)72)51-42-47-16-7-9-18-49(47)44-53(51)74-56)39-55-64(50-41-46-15-6-8-17-48(46)43-52(50)73-55)25-12-3-5-19-54(66)59-22-10-4-11-23-62-33-35-75-57(62)20-27-60-29-31-61(32-30-60)28-21-58-63(34-36-76-58)24-13-37-77(67,68)69/h6-9,15-18,20-21,27-28,39-44H,2-5,10-14,19,22-26,29-38H2,1H3/p+3
• InChIKey: GJXVXWVHXLLJPR-UHFFFAOYSA-Q
• XLogP: 8.92
• TPSA: 179.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.54
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid (CID 58798347) is 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid is CCC(=Cc1oc2cc3ccccc3cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2cc3ccccc3cc2N1CCCCCC(=O)NCCCCCN1CCSC1=CC=[N+]1CC[N+](=CC=C2SCCN2CCCS(=O)(=O)O)CC1.

What is the InChIKey of 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is GJXVXWVHXLLJPR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C58H71N7O9S4/c1-2-45(40-56-65(26-14-38-78(70,71)72)51-42-47-16-7-9-18-49(47)44-53(51)74-56)39-55-64(50-41-46-15-6-8-17-48(46)43-52(50)73-55)25-12-3-5-19-54(66)59-22-10-4-11-23-62-33-35-75-57(62)20-27-60-29-31-61(32-30-60)28-21-58-63(34-36-76-58)24-13-37-77(67,68)69/h6-9,15-18,20-21,27-28,39-44H,2-5,10-14,19,22-26,29-38H2,1H3/p+3.

What are the key properties of 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid?

3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 1141.54 g/mol, XLogP of 8.92, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[2-[3-[5-[6-[2-[2-[[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]hexanoylamino]pentyl]-1,3-thiazolidin-2-ylidene]ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58798347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).