4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

C33H41N2O4S2+ — CID 23642838

About 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 23642838) has the molecular formula C33H41N2O4S2+ and a molecular weight of 593.84 g/mol. Its IUPAC name is 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 23642838
• Molecular Formula: C33H41N2O4S2+
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/c3oc4ccccc4[n+]3CCCCS(=O)(=O)O)s2)cc1
• InChI: InChI=1S/C33H40N2O4S2/c1-3-5-23-34(24-6-4-2)28-16-13-27(14-17-28)15-18-29-19-20-30(40-29)21-22-33-35(25-9-10-26-41(36,37)38)31-11-7-8-12-32(31)39-33/h7-8,11-22H,3-6,9-10,23-26H2,1-2H3/p+1
• InChIKey: RJXZTMQSJPSLCI-UHFFFAOYSA-O
• XLogP: 8.20
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (CID 23642838) is 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/c3oc4ccccc4[n+]3CCCCS(=O)(=O)O)s2)cc1.

What is the InChIKey of 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is RJXZTMQSJPSLCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O4S2/c1-3-5-23-34(24-6-4-2)28-16-13-27(14-17-28)15-18-29-19-20-30(40-29)21-22-33-35(25-9-10-26-41(36,37)38)31-11-7-8-12-32(31)39-33/h7-8,11-22H,3-6,9-10,23-26H2,1-2H3/p+1.

What are the key properties of 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 593.84 g/mol, XLogP of 8.20, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 23642838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).