4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

C36H46N2O3S2 — CID 23642833

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

4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 23642833) has the molecular formula C36H46N2O3S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 23642833
• Molecular Formula: C36H46N2O3S2
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.29
• IUPAC Name: 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)s2)cc1
• InChI: InChI=1S/C36H46N2O3S2/c1-5-7-25-37(26-8-6-2)30-18-15-29(16-19-30)17-20-31-21-22-32(42-31)23-24-35-36(3,4)33-13-9-10-14-34(33)38(35)27-11-12-28-43(39,40)41/h9-10,13-24H,5-8,11-12,25-28H2,1-4H3
• InChIKey: JKFYKDCNJNFHBD-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
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]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 23642833) is 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

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

The canonical SMILES for 4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)s2)cc1.

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

The InChIKey is JKFYKDCNJNFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3S2/c1-5-7-25-37(26-8-6-2)30-18-15-29(16-19-30)17-20-31-21-22-32(42-31)23-24-35-36(3,4)33-13-9-10-14-34(33)38(35)27-11-12-28-43(39,40)41/h9-10,13-24H,5-8,11-12,25-28H2,1-4H3.

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

4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 618.91 g/mol, XLogP of 8.74, 16 rotatable bonds, 0 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]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 23642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).