4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C32H37N2O6S+ — CID 74062587

About 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 74062587) has the molecular formula C32H37N2O6S+ and a molecular weight of 577.72 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-sulfonic acid.

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-sulfonic acid
• PubChem CID: 74062587
• Molecular Formula: C32H37N2O6S+
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.24
• 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-sulfonic acid
• SMILES: CCCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)oc2ccc(OC)cc21
• InChI: InChI=1S/C32H36N2O6S/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/h6-8,12-17,21-23H,3-5,9-11,18-20H2,1-2H3/p+1
• InChIKey: SKVRRCWQEJTLNT-UHFFFAOYSA-O
• XLogP: 6.84
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-sulfonic acid?

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-sulfonic acid (CID 74062587) is 4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

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-sulfonic acid?

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-sulfonic acid is CCCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)oc2ccc(OC)cc21.

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-sulfonic acid?

The InChIKey is SKVRRCWQEJTLNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N2O6S/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/h6-8,12-17,21-23H,3-5,9-11,18-20H2,1-2H3/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-sulfonic acid?

4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 577.72 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid is sourced from PubChem (CID 74062587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).