2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine

C38H34F6N8O6 — CID 44613806

About 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine

2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine (PubChem CID 44613806) has the molecular formula C38H34F6N8O6 and a molecular weight of 812.73 g/mol. Its IUPAC name is 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine.

Molecular Properties

• Compound Name: 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine
• PubChem CID: 44613806
• Molecular Formula: C38H34F6N8O6
• Molecular Weight: 812.73 g/mol
• Exact Mass: 812.25
• IUPAC Name: 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine
• SMILES: O=[N+]([O-])c1ccc2nc3ccc(OC(F)(F)F)cc3c(NCCCN3CCN(CCCNc4c5cc(OC(F)(F)F)ccc5nc5ccc([N+](=O)[O-])cc45)CC3)c2c1
• InChI: InChI=1S/C38H34F6N8O6/c39-37(40,41)57-25-5-9-33-29(21-25)35(27-19-23(51(53)54)3-7-31(27)47-33)45-11-1-13-49-15-17-50(18-16-49)14-2-12-46-36-28-20-24(52(55)56)4-8-32(28)48-34-10-6-26(22-30(34)36)58-38(42,43)44/h3-10,19-22H,1-2,11-18H2,(H,45,47)(H,46,48)
• InChIKey: WDXKRHZQGPBAGB-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 161.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.73
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine?

The IUPAC name of 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine (CID 44613806) is 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine.

What is the SMILES notation for 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine?

The canonical SMILES for 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine is O=[N+]([O-])c1ccc2nc3ccc(OC(F)(F)F)cc3c(NCCCN3CCN(CCCNc4c5cc(OC(F)(F)F)ccc5nc5ccc([N+](=O)[O-])cc45)CC3)c2c1.

What is the InChIKey of 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine?

The InChIKey is WDXKRHZQGPBAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F6N8O6/c39-37(40,41)57-25-5-9-33-29(21-25)35(27-19-23(51(53)54)3-7-31(27)47-33)45-11-1-13-49-15-17-50(18-16-49)14-2-12-46-36-28-20-24(52(55)56)4-8-32(28)48-34-10-6-26(22-30(34)36)58-38(42,43)44/h3-10,19-22H,1-2,11-18H2,(H,45,47)(H,46,48).

What are the key properties of 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine?

2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine has a molecular weight of 812.73 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[3-[4-[3-[[2-nitro-7-(trifluoromethoxy)acridin-9-yl]amino]propyl]piperazin-1-yl]propyl]-7-(trifluoromethoxy)acridin-9-amine is sourced from PubChem (CID 44613806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).