potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate

C33H29KN2O8S2 — CID 140837685

About potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate

potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 140837685) has the molecular formula C33H29KN2O8S2 and a molecular weight of 684.83 g/mol. Its IUPAC name is potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 140837685
• Molecular Formula: C33H29KN2O8S2
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.10
• IUPAC Name: potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C\C=C\C=C\c2oc3cc4ccccc4cc3[n+]2CCCS(=O)(=O)[O-])Oc2cc3ccccc3cc21.[K+]
• InChI: InChI=1S/C33H30N2O8S2.K/c36-44(37,38)18-8-16-34-28-20-24-10-4-6-12-26(24)22-30(28)42-32(34)14-2-1-3-15-33-35(17-9-19-45(39,40)41)29-21-25-11-5-7-13-27(25)23-31(29)43-33;/h1-7,10-15,20-23H,8-9,16-19H2,(H-,36,37,38,39,40,41);/q;+1/p-1
• InChIKey: MYJIVICHOTYAMF-UHFFFAOYSA-M
• XLogP: 2.21
• TPSA: 143.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate (CID 140837685) is potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C\C=C\C=C\c2oc3cc4ccccc4cc3[n+]2CCCS(=O)(=O)[O-])Oc2cc3ccccc3cc21.[K+].

What is the InChIKey of potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is MYJIVICHOTYAMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30N2O8S2.K/c36-44(37,38)18-8-16-34-28-20-24-10-4-6-12-26(24)22-30(28)42-32(34)14-2-1-3-15-33-35(17-9-19-45(39,40)41)29-21-25-11-5-7-13-27(25)23-31(29)43-33;/h1-7,10-15,20-23H,8-9,16-19H2,(H-,36,37,38,39,40,41);/q;+1/p-1.

What are the key properties of potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate?

potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 684.83 g/mol, XLogP of 2.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[(2E)-2-[(2E,4E)-5-[3-(3-sulfonatopropyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 140837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).