potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate

C36H23KN2O8S6 — CID 59044487

About potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate

potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate (PubChem CID 59044487) has the molecular formula C36H23KN2O8S6 and a molecular weight of 843.09 g/mol. Its IUPAC name is potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate.

Molecular Properties

• Compound Name: potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate
• PubChem CID: 59044487
• Molecular Formula: C36H23KN2O8S6
• Molecular Weight: 843.09 g/mol
• Exact Mass: 841.94
• IUPAC Name: potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate
• SMILES: C=C=C=C([n+]1c(C=C(C=C2Oc3cc4c(cc3N2CS(=O)(=O)[O-])Sc2ccccc2S4)CC)oc2cc3c(cc21)Sc1ccccc1S3)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C36H24N2O8S6.K/c1-3-9-36(52(42,43)44)38-23-17-31-33(50-29-13-8-6-11-27(29)48-31)19-25(23)46-35(38)15-21(4-2)14-34-37(20-51(39,40)41)22-16-30-32(18-24(22)45-34)49-28-12-7-5-10-26(28)47-30;/h5-8,10-19H,1,4,20H2,2H3,(H-,39,40,41,42,43,44);/q;+1/p-1
• InChIKey: KYGMRVNLJOGSNX-UHFFFAOYSA-M
• XLogP: 5.28
• TPSA: 143.89 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate?

The IUPAC name of potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate (CID 59044487) is potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate.

What is the SMILES notation for potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate?

The canonical SMILES for potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate is C=C=C=C([n+]1c(C=C(C=C2Oc3cc4c(cc3N2CS(=O)(=O)[O-])Sc2ccccc2S4)CC)oc2cc3c(cc21)Sc1ccccc1S3)S(=O)(=O)[O-].[K+].

What is the InChIKey of potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate?

The InChIKey is KYGMRVNLJOGSNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H24N2O8S6.K/c1-3-9-36(52(42,43)44)38-23-17-31-33(50-29-13-8-6-11-27(29)48-31)19-25(23)46-35(38)15-21(4-2)14-34-37(20-51(39,40)41)22-16-30-32(18-24(22)45-34)49-28-12-7-5-10-26(28)47-30;/h5-8,10-19H,1,4,20H2,2H3,(H-,39,40,41,42,43,44);/q;+1/p-1.

What are the key properties of potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate?

potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate has a molecular weight of 843.09 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate is sourced from PubChem (CID 59044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).