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

C28H35F3N4O5 — CID 71450092

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

2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71450092) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 71450092
• Molecular Formula: C28H35F3N4O5
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
• SMILES: NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N4O3.C2HF3O2/c27-12-3-13-28-14-4-15-29-16-5-17-30-19-20-8-10-21(11-9-20)33-25-18-24(31)22-6-1-2-7-23(22)26(25)32;3-2(4,5)1(6)7/h1-2,6-11,18,28-30H,3-5,12-17,19,27H2;(H,6,7)
• InChIKey: JRGVVXUKAMVERX-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 142.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.06
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-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71450092) is 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is JRGVVXUKAMVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3.C2HF3O2/c27-12-3-13-28-14-4-15-29-16-5-17-30-19-20-8-10-21(11-9-20)33-25-18-24(31)22-6-1-2-7-23(22)26(25)32;3-2(4,5)1(6)7/h1-2,6-11,18,28-30H,3-5,12-17,19,27H2;(H,6,7).

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

2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 564.61 g/mol, XLogP of 3.06, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71450092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).