sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C31H30ClN2NaO8S2 — CID 90474639

About sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 90474639) has the molecular formula C31H30ClN2NaO8S2 and a molecular weight of 681.16 g/mol. Its IUPAC name is sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 90474639
• Molecular Formula: C31H30ClN2NaO8S2
• Molecular Weight: 681.16 g/mol
• Exact Mass: 680.10
• IUPAC Name: sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C31H31ClN2O8S2.Na/c1-2-22(19-31-34(15-7-17-44(38,39)40)27-21-25(32)11-13-29(27)42-31)18-30-33(14-6-16-43(35,36)37)26-20-24(10-12-28(26)41-30)23-8-4-3-5-9-23;/h3-5,8-13,18-21H,2,6-7,14-17H2,1H3,(H-,35,36,37,38,39,40);/q;+1/p-1
• InChIKey: UVPRYCIPEHAGRY-UHFFFAOYSA-M
• XLogP: 2.45
• TPSA: 143.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.16
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 90474639) is sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is UVPRYCIPEHAGRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31ClN2O8S2.Na/c1-2-22(19-31-34(15-7-17-44(38,39)40)27-21-25(32)11-13-29(27)42-31)18-30-33(14-6-16-43(35,36)37)26-20-24(10-12-28(26)41-30)23-8-4-3-5-9-23;/h3-5,8-13,18-21H,2,6-7,14-17H2,1H3,(H-,35,36,37,38,39,40);/q;+1/p-1.

What are the key properties of sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 681.16 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90474639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).