potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate

C34H23KN2O8S3 — CID 59044470

About potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate

potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate (PubChem CID 59044470) has the molecular formula C34H23KN2O8S3 and a molecular weight of 722.86 g/mol. Its IUPAC name is potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate.

Molecular Properties

• Compound Name: potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate
• PubChem CID: 59044470
• Molecular Formula: C34H23KN2O8S3
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.03
• IUPAC Name: potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate
• SMILES: C=C=C=C(N1C(=CC(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C34H24N2O8S3.K/c1-3-9-33(47(40,41)42)36-26-19-28-25(24-12-7-8-13-27(24)43-28)18-29(26)44-31(36)16-21(4-2)17-32-35(20-46(37,38)39)34-23-11-6-5-10-22(23)14-15-30(34)45-32;/h5-8,10-19H,1,4,20H2,2H3,(H-,37,38,39,40,41,42);/q;+1/p-1
• InChIKey: GAPRBHAHELRECH-UHFFFAOYSA-M
• XLogP: 3.61
• TPSA: 143.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate?

The IUPAC name of potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate (CID 59044470) is potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate.

What is the SMILES notation for potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate?

The canonical SMILES for potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate is C=C=C=C(N1C(=CC(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)[O-].[K+].

What is the InChIKey of potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate?

The InChIKey is GAPRBHAHELRECH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H24N2O8S3.K/c1-3-9-33(47(40,41)42)36-26-19-28-25(24-12-7-8-13-27(24)43-28)18-29(26)44-31(36)16-21(4-2)17-32-35(20-46(37,38)39)34-23-11-6-5-10-22(23)14-15-30(34)45-32;/h5-8,10-19H,1,4,20H2,2H3,(H-,37,38,39,40,41,42);/q;+1/p-1.

What are the key properties of potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate?

potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate has a molecular weight of 722.86 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate is sourced from PubChem (CID 59044470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).