3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

C32H49Br2N3S2 — CID 157316473

About 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (PubChem CID 157316473) has the molecular formula C32H49Br2N3S2 and a molecular weight of 699.71 g/mol. Its IUPAC name is 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
• PubChem CID: 157316473
• Molecular Formula: C32H49Br2N3S2
• Molecular Weight: 699.71 g/mol
• Exact Mass: 697.17
• IUPAC Name: 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
• SMILES: CCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3cc[n+](CCC[N+](CC)(CC)CC)cc3)s2)s1.[Br-].[Br-]
• InChI: InChI=1S/C32H49N3S2.2BrH/c1-6-11-23-34(24-12-7-2)32-19-18-31(37-32)30-17-16-29(36-30)15-14-28-20-25-33(26-21-28)22-13-27-35(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: JENQTZJVETTWCI-UHFFFAOYSA-L
• XLogP: 2.62
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?

The IUPAC name of 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (CID 157316473) is 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

What is the SMILES notation for 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?

The canonical SMILES for 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is CCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3cc[n+](CCC[N+](CC)(CC)CC)cc3)s2)s1.[Br-].[Br-].

What is the InChIKey of 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?

The InChIKey is JENQTZJVETTWCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H49N3S2.2BrH/c1-6-11-23-34(24-12-7-2)32-19-18-31(37-32)30-17-16-29(36-30)15-14-28-20-25-33(26-21-28)22-13-27-35(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2.

What are the key properties of 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?

3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide has a molecular weight of 699.71 g/mol, XLogP of 2.62, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[5-[5-(dibutylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is sourced from PubChem (CID 157316473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).