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

C26H37N3S2+2 — CID 76569875

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

3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium (PubChem CID 76569875) has the molecular formula C26H37N3S2+2 and a molecular weight of 455.74 g/mol. Its IUPAC name is 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium
• PubChem CID: 76569875
• Molecular Formula: C26H37N3S2+2
• Molecular Weight: 455.74 g/mol
• Exact Mass: 455.24
• IUPAC Name: 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium
• SMILES: CC[N+](CC)(CC)CCC[n+]1ccc(C=Cc2ccc(-c3ccc(N(C)C)s3)s2)cc1
• InChI: InChI=1S/C26H37N3S2/c1-6-29(7-2,8-3)21-9-18-28-19-16-22(17-20-28)10-11-23-12-13-24(30-23)25-14-15-26(31-25)27(4)5/h10-17,19-20H,6-9,18,21H2,1-5H3/q+2
• InChIKey: NUDITBHVFDSZIU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.74
LogP ≤ 5	6.27
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-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium?

The IUPAC name of 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium (CID 76569875) is 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium.

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

The canonical SMILES for 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium is CC[N+](CC)(CC)CCC[n+]1ccc(C=Cc2ccc(-c3ccc(N(C)C)s3)s2)cc1.

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

The InChIKey is NUDITBHVFDSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3S2/c1-6-29(7-2,8-3)21-9-18-28-19-16-22(17-20-28)10-11-23-12-13-24(30-23)25-14-15-26(31-25)27(4)5/h10-17,19-20H,6-9,18,21H2,1-5H3/q+2.

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

3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium has a molecular weight of 455.74 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium is sourced from PubChem (CID 76569875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).