4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C32H34N2O3S2 — CID 156755928

About 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 156755928) has the molecular formula C32H34N2O3S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 156755928
• Molecular Formula: C32H34N2O3S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CN(C)c1ccc(-c2ccc(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)s2)cc1
• InChI: InChI=1S/C32H34N2O3S2/c1-32(2)30(20-17-26-16-19-29(38-26)24-11-14-25(15-12-24)33(3)4)34(21-7-8-22-39(35,36)37)28-18-13-23-9-5-6-10-27(23)31(28)32/h5-6,9-20H,7-8,21-22H2,1-4H3
• InChIKey: PNFWKFBWJCXNKB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 156755928) is 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

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

The canonical SMILES for 4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CN(C)c1ccc(-c2ccc(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)s2)cc1.

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

The InChIKey is PNFWKFBWJCXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3S2/c1-32(2)30(20-17-26-16-19-29(38-26)24-11-14-25(15-12-24)33(3)4)34(21-7-8-22-39(35,36)37)28-18-13-23-9-5-6-10-27(23)31(28)32/h5-6,9-20H,7-8,21-22H2,1-4H3.

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

4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 558.77 g/mol, XLogP of 7.05, 9 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-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 156755928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).