3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C37H37N2O8S2+ — CID 45048256

About 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 45048256) has the molecular formula C37H37N2O8S2+ and a molecular weight of 701.84 g/mol. Its IUPAC name is 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 45048256
• Molecular Formula: C37H37N2O8S2+
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.20
• IUPAC Name: 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C37H36N2O8S2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45)/p+1
• InChIKey: WBJFYAXVVHNETH-UHFFFAOYSA-O
• XLogP: 7.14
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 45048256) is 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O)/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is WBJFYAXVVHNETH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N2O8S2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45)/p+1.

What are the key properties of 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 701.84 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 45048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).