4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid

C25H38ClN3O7S2 — CID 23616783

About 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid (PubChem CID 23616783) has the molecular formula C25H38ClN3O7S2 and a molecular weight of 592.18 g/mol. Its IUPAC name is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid
• PubChem CID: 23616783
• Molecular Formula: C25H38ClN3O7S2
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.18
• IUPAC Name: 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid
• SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C23H30ClN3O.2CH4O3S/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;2*1-5(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H3,(H,2,3,4)
• InChIKey: BSSDNUXUOKRRHO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid?

The IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid (CID 23616783) is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid.

What is the SMILES notation for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid?

The canonical SMILES for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid is CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid?

The InChIKey is BSSDNUXUOKRRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O.2CH4O3S/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;2*1-5(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H3,(H,2,3,4).

What are the key properties of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid?

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid has a molecular weight of 592.18 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid is sourced from PubChem (CID 23616783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).