4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

C46H63F2N6O2S2+ — CID 149282721

About 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (PubChem CID 149282721) has the molecular formula C46H63F2N6O2S2+ and a molecular weight of 834.18 g/mol. Its IUPAC name is 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
• PubChem CID: 149282721
• Molecular Formula: C46H63F2N6O2S2+
• Molecular Weight: 834.18 g/mol
• Exact Mass: 833.44
• IUPAC Name: 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
• SMILES: CNC=CC(C=Cc1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(C=Cc3cc[n+](C)c(F)c3)cc2)cc1)=CCF
• InChI: InChI=1S/C46H63F2N6O2S2/c1-49-29-26-40(25-28-47)14-13-38-17-21-42(22-18-38)50(2)30-9-32-53(5)45(55)11-7-35-57-58-36-8-12-46(56)54(6)33-10-31-51(3)43-23-19-39(20-24-43)15-16-41-27-34-52(4)44(48)37-41/h13-27,29,34,37,49H,7-12,28,30-33,35-36H2,1-6H3/q+1
• InChIKey: WOQOLYZSLFJELE-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 63.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.18
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?

The IUPAC name of 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (CID 149282721) is 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.

What is the SMILES notation for 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?

The canonical SMILES for 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is CNC=CC(C=Cc1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(C=Cc3cc[n+](C)c(F)c3)cc2)cc1)=CCF.

What is the InChIKey of 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?

The InChIKey is WOQOLYZSLFJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63F2N6O2S2/c1-49-29-26-40(25-28-47)14-13-38-17-21-42(22-18-38)50(2)30-9-32-53(5)45(55)11-7-35-57-58-36-8-12-46(56)54(6)33-10-31-51(3)43-23-19-39(20-24-43)15-16-41-27-34-52(4)44(48)37-41/h13-27,29,34,37,49H,7-12,28,30-33,35-36H2,1-6H3/q+1.

What are the key properties of 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?

4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide has a molecular weight of 834.18 g/mol, XLogP of 8.67, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is sourced from PubChem (CID 149282721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).