4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate

C31H34N2O6S — CID 20659461

About 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate

4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 20659461) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 20659461
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
• SMILES: CCCCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(OC)cc21
• InChI: InChI=1S/C31H34N2O6S/c1-3-4-8-17-33-27-21-25(37-2)14-16-29(27)39-31(33)22-30-32(18-9-10-19-40(34,35)36)26-20-24(13-15-28(26)38-30)23-11-6-5-7-12-23/h5-7,11-16,20-22H,3-4,8-10,17-19H2,1-2H3
• InChIKey: KAMAOFQNPHWFIU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 95.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 20659461) is 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate is CCCCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(OC)cc21.

What is the InChIKey of 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is KAMAOFQNPHWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-3-4-8-17-33-27-21-25(37-2)14-16-29(27)39-31(33)22-30-32(18-9-10-19-40(34,35)36)26-20-24(13-15-28(26)38-30)23-11-6-5-7-12-23/h5-7,11-16,20-22H,3-4,8-10,17-19H2,1-2H3.

What are the key properties of 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 562.69 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 20659461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).