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

C25H27Cl2N2NaO8S2 — CID 59120196

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

sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59120196) has the molecular formula C25H27Cl2N2NaO8S2 and a molecular weight of 641.53 g/mol. Its IUPAC name is sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 59120196
• Molecular Formula: C25H27Cl2N2NaO8S2
• Molecular Weight: 641.53 g/mol
• Exact Mass: 640.05
• IUPAC Name: sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCC(C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C25H28Cl2N2O8S2.Na/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;/h5-8,13,15-17H,2-4,9-12,14H2,1H3,(H-,30,31,32,33,34,35);/q;+1/p-1
• InChIKey: DIWXFMLJHRQQRX-UHFFFAOYSA-M
• XLogP: 1.21
• TPSA: 143.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.53
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59120196) is sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].[Na+].

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

The InChIKey is DIWXFMLJHRQQRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28Cl2N2O8S2.Na/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;/h5-8,13,15-17H,2-4,9-12,14H2,1H3,(H-,30,31,32,33,34,35);/q;+1/p-1.

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

sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 641.53 g/mol, XLogP of 1.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59120196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).