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

C28H47Br2N3S — CID 159792073

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

3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (PubChem CID 159792073) has the molecular formula C28H47Br2N3S and a molecular weight of 617.58 g/mol. Its IUPAC name is 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
• PubChem CID: 159792073
• Molecular Formula: C28H47Br2N3S
• Molecular Weight: 617.58 g/mol
• Exact Mass: 615.19
• IUPAC Name: 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)s1.[Br-].[Br-]
• InChI: InChI=1S/C28H47N3S.2BrH/c1-6-11-21-30(22-12-7-2)28-17-16-27(32-28)15-14-26-18-23-29(24-19-26)20-13-25-31(8-3,9-4)10-5;;/h14-19,23-24H,6-13,20-22,25H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: QCEDXSGITSAGLZ-UHFFFAOYSA-L
• XLogP: 0.89
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?

The IUPAC name of 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (CID 159792073) is 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

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

The canonical SMILES for 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)s1.[Br-].[Br-].

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

The InChIKey is QCEDXSGITSAGLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H47N3S.2BrH/c1-6-11-21-30(22-12-7-2)28-17-16-27(32-28)15-14-26-18-23-29(24-19-26)20-13-25-31(8-3,9-4)10-5;;/h14-19,23-24H,6-13,20-22,25H2,1-5H3;2*1H/q+2;;/p-2.

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

3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide has a molecular weight of 617.58 g/mol, XLogP of 0.89, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is sourced from PubChem (CID 159792073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).