2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)

C40H41F9N6O10 — CID 25198829

About 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)

2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 25198829) has the molecular formula C40H41F9N6O10 and a molecular weight of 936.78 g/mol. Its IUPAC name is 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 25198829
• Molecular Formula: C40H41F9N6O10
• Molecular Weight: 936.78 g/mol
• Exact Mass: 936.27
• IUPAC Name: 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccccc3C(=O)O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38N6O4.3C2HF3O2/c41-31(13-19-39-15-3-4-16-39)35-23-9-11-25-29(21-23)37-30-22-24(36-32(42)14-20-40-17-5-6-18-40)10-12-26(30)33(25)38-28-8-2-1-7-27(28)34(43)44;3*3-2(4,5)1(6)7/h1-2,7-12,21-22H,3-6,13-20H2,(H,35,41)(H,36,42)(H,37,38)(H,43,44);3*(H,6,7)
• InChIKey: WRWLLZLVAFNMER-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 238.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.78
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid) (CID 25198829) is 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid) is O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccccc3C(=O)O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WRWLLZLVAFNMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4.3C2HF3O2/c41-31(13-19-39-15-3-4-16-39)35-23-9-11-25-29(21-23)37-30-22-24(36-32(42)14-20-40-17-5-6-18-40)10-12-26(30)33(25)38-28-8-2-1-7-27(28)34(43)44;3*3-2(4,5)1(6)7/h1-2,7-12,21-22H,3-6,13-20H2,(H,35,41)(H,36,42)(H,37,38)(H,43,44);3*(H,6,7).

What are the key properties of 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)?

2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 936.78 g/mol, XLogP of 7.58, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25198829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).