4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)

C21H26F6N4O6 — CID 54581262

About 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)

4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 54581262) has the molecular formula C21H26F6N4O6 and a molecular weight of 544.45 g/mol. Its IUPAC name is 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 54581262
• Molecular Formula: C21H26F6N4O6
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C17H24N4O2.2C2HF3O2/c18-8-3-4-9-19-10-5-11-20-17(23)16(22)14-12-21-15-7-2-1-6-13(14)15;2*3-2(4,5)1(6)7/h1-2,6-7,12,19,21H,3-5,8-11,18H2,(H,20,23);2*(H,6,7)
• InChIKey: WJRPXTQWEOHPKU-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 186.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate) (CID 54581262) is 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12.

What is the InChIKey of 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is WJRPXTQWEOHPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.2C2HF3O2/c18-8-3-4-9-19-10-5-11-20-17(23)16(22)14-12-21-15-7-2-1-6-13(14)15;2*3-2(4,5)1(6)7/h1-2,6-7,12,19,21H,3-5,8-11,18H2,(H,20,23);2*(H,6,7).

What are the key properties of 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)?

4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 544.45 g/mol, XLogP of -1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 54581262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).