sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate

C28H25N2NaO8S4 — CID 158861551

About sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate

sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate (PubChem CID 158861551) has the molecular formula C28H25N2NaO8S4 and a molecular weight of 668.77 g/mol. Its IUPAC name is sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate.

Molecular Properties

• Compound Name: sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate
• PubChem CID: 158861551
• Molecular Formula: C28H25N2NaO8S4
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.04
• IUPAC Name: sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate
• SMILES: C=C=C=C(N1C(=CC(=Cc2oc3cc4ccsc4cc3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3ccsc3cc21)S(=O)(=O)[O-].[H][H].[H][H].[H][H].[Na+]
• InChI: InChI=1S/C28H20N2O8S4.Na.3H2/c1-3-5-28(42(34,35)36)30-21-15-25-19(7-9-40-25)13-23(21)38-27(30)11-17(4-2)10-26-29(16-41(31,32)33)20-14-24-18(6-8-39-24)12-22(20)37-26;;;;/h6-15H,1,4,16H2,2H3,(H-,31,32,33,34,35,36);;3*1H/q;+1;;;/p-1
• InChIKey: JASJRGKAHFXUCO-UHFFFAOYSA-M
• XLogP: 3.25
• TPSA: 143.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The IUPAC name of sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate (CID 158861551) is sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate.

What is the SMILES notation for sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The canonical SMILES for sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate is C=C=C=C(N1C(=CC(=Cc2oc3cc4ccsc4cc3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3ccsc3cc21)S(=O)(=O)[O-].[H][H].[H][H].[H][H].[Na+].

What is the InChIKey of sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The InChIKey is JASJRGKAHFXUCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20N2O8S4.Na.3H2/c1-3-5-28(42(34,35)36)30-21-15-25-19(7-9-40-25)13-23(21)38-27(30)11-17(4-2)10-26-29(16-41(31,32)33)20-14-24-18(6-8-39-24)12-22(20)37-26;;;;/h6-15H,1,4,16H2,2H3,(H-,31,32,33,34,35,36);;3*1H/q;+1;;;/p-1.

What are the key properties of sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate?

sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate has a molecular weight of 668.77 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;molecular hydrogen;1-[2-[2-[[3-(sulfonatomethyl)thieno[2,3-f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]thieno[2,3-f][1,3]benzoxazol-3-yl]buta-1,2,3-triene-1-sulfonate is sourced from PubChem (CID 158861551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).