3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)

C32H39F9N4O10 — CID 122195431

About 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)

3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate) (PubChem CID 122195431) has the molecular formula C32H39F9N4O10 and a molecular weight of 810.66 g/mol. Its IUPAC name is 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)
• PubChem CID: 122195431
• Molecular Formula: C32H39F9N4O10
• Molecular Weight: 810.66 g/mol
• Exact Mass: 810.25
• IUPAC Name: 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CC1c2cccc(O)c2C(=O)c2c(O)cccc21
• InChI: InChI=1S/C26H36N4O4.3C2HF3O2/c27-11-5-14-28-12-1-2-13-29-15-6-16-30-23(33)17-20-18-7-3-9-21(31)24(18)26(34)25-19(20)8-4-10-22(25)32;3*3-2(4,5)1(6)7/h3-4,7-10,20,28-29,31-32H,1-2,5-6,11-17,27H2,(H,30,33);3*(H,6,7)
• InChIKey: ANRPVGFKZVNXNC-UHFFFAOYSA-N
• XLogP: -2.89
• TPSA: 267.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.66
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)?

The IUPAC name of 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate) (CID 122195431) is 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CC1c2cccc(O)c2C(=O)c2c(O)cccc21.

What is the InChIKey of 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)?

The InChIKey is ANRPVGFKZVNXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4.3C2HF3O2/c27-11-5-14-28-12-1-2-13-29-15-6-16-30-23(33)17-20-18-7-3-9-21(31)24(18)26(34)25-19(20)8-4-10-22(25)32;3*3-2(4,5)1(6)7/h3-4,7-10,20,28-29,31-32H,1-2,5-6,11-17,27H2,(H,30,33);3*(H,6,7).

What are the key properties of 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate)?

3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate) has a molecular weight of 810.66 g/mol, XLogP of -2.89, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azaniumylpropyl-[4-[3-[[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetyl]amino]propylazaniumyl]butyl]azanium;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 122195431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).