2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid

C29H37F3N4O5 — CID 71450090

About 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid

2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71450090) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 71450090
• Molecular Formula: C29H37F3N4O5
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
• SMILES: NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36N4O3.C2HF3O2/c28-13-5-16-29-14-3-4-15-30-17-6-18-31-20-21-9-11-22(12-10-21)34-26-19-25(32)23-7-1-2-8-24(23)27(26)33;3-2(4,5)1(6)7/h1-2,7-12,19,29-31H,3-6,13-18,20,28H2;(H,6,7)
• InChIKey: BQLQTJVXHKDLGS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 142.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71450090) is 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is BQLQTJVXHKDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C2HF3O2/c28-13-5-16-29-14-3-4-15-30-17-6-18-31-20-21-9-11-22(12-10-21)34-26-19-25(32)23-7-1-2-8-24(23)27(26)33;3-2(4,5)1(6)7/h1-2,7-12,19,29-31H,3-6,13-18,20,28H2;(H,6,7).

What are the key properties of 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?

2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 578.63 g/mol, XLogP of 3.45, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71450090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).