disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C25H25Cl2N2Na2O8S2+ — CID 102175789

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

disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 102175789) has the molecular formula C25H25Cl2N2Na2O8S2+ and a molecular weight of 662.50 g/mol. Its IUPAC name is disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 102175789
• Molecular Formula: C25H25Cl2N2Na2O8S2+
• Molecular Weight: 662.50 g/mol
• Exact Mass: 661.02
• IUPAC Name: disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C25H26Cl2N2O8S2.2Na/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;;/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);;/q;2*+1/p-1
• InChIKey: GNXWYENUIBDIKY-UHFFFAOYSA-M
• XLogP: -1.56
• TPSA: 143.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.50
LogP ≤ 5	-1.56
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 disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 102175789) is disodium;3-[5-chloro-2-[2-[[5-chloro-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 disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

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

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

The InChIKey is GNXWYENUIBDIKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26Cl2N2O8S2.2Na/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;;/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);;/q;2*+1/p-1.

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

disodium;3-[5-chloro-2-[2-[[5-chloro-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 662.50 g/mol, XLogP of -1.56, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[5-chloro-2-[2-[[5-chloro-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 102175789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).