3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C28H33N7O5 — CID 25196297

About 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 25196297) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• PubChem CID: 25196297
• Molecular Formula: C28H33N7O5
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.25
• IUPAC Name: 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• SMILES: CC(C)(C)CNc1cc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H33N7O5/c1-28(2,3)18-29-22-17-19(9-10-23(22)34(38)39)32-15-13-31(14-16-32)11-6-12-33-25-24(30-35(33)40)26(36)20-7-4-5-8-21(20)27(25)37/h4-5,7-10,17,29H,6,11-16,18H2,1-3H3
• InChIKey: XCEQLORGBMADCU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 140.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The IUPAC name of 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 25196297) is 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

What is the SMILES notation for 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The canonical SMILES for 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is CC(C)(C)CNc1cc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The InChIKey is XCEQLORGBMADCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-28(2,3)18-29-22-17-19(9-10-23(22)34(38)39)32-15-13-31(14-16-32)11-6-12-33-25-24(30-35(33)40)26(36)20-7-4-5-8-21(20)27(25)37/h4-5,7-10,17,29H,6,11-16,18H2,1-3H3.

What are the key properties of 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 547.62 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 25196297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).