4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C57H59N4O12S5- — CID 90914167

About 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 90914167) has the molecular formula C57H59N4O12S5- and a molecular weight of 1152.45 g/mol. Its IUPAC name is 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 90914167
• Molecular Formula: C57H59N4O12S5-
• Molecular Weight: 1152.45 g/mol
• Exact Mass: 1151.27
• IUPAC Name: 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(OC)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21
• InChI: InChI=1S/C32H36N2O6S.C25H24N2O6S4/c1-3-4-5-9-18-34-28-22-26(38-2)15-17-30(28)40-32(34)23-31-33(19-10-11-20-41(35,36)37)27-21-25(14-16-29(27)39-31)24-12-7-6-8-13-24;28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24/h6-8,12-17,21-23H,3-5,9-11,18-20H2,1-2H3;1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33)/p-1
• InChIKey: WCWFFPYRKGJTEN-UHFFFAOYSA-M
• XLogP: 10.62
• TPSA: 217.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.45
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 90914167) is 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(OC)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21.

What is the InChIKey of 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is WCWFFPYRKGJTEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36N2O6S.C25H24N2O6S4/c1-3-4-5-9-18-34-28-22-26(38-2)15-17-30(28)40-32(34)23-31-33(19-10-11-20-41(35,36)37)27-21-25(14-16-29(27)39-31)24-12-7-6-8-13-24;28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24/h6-8,12-17,21-23H,3-5,9-11,18-20H2,1-2H3;1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33)/p-1.

What are the key properties of 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 1152.45 g/mol, XLogP of 10.62, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).