4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium

C26H37ClN3O+ — CID 163985999

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium

4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium (PubChem CID 163985999) has the molecular formula C26H37ClN3O+ and a molecular weight of 443.06 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium.

Molecular Properties

• Compound Name: 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
• PubChem CID: 163985999
• Molecular Formula: C26H37ClN3O+
• Molecular Weight: 443.06 g/mol
• Exact Mass: 442.26
• IUPAC Name: 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
• SMILES: CC[N+](CC)(CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(C)C
• InChI: InChI=1S/C26H37ClN3O/c1-7-30(8-2,18(3)4)15-9-10-19(5)28-26-22-13-11-20(27)16-25(22)29-24-14-12-21(31-6)17-23(24)26/h11-14,16-19H,7-10,15H2,1-6H3,(H,28,29)/q+1
• InChIKey: GXYJMINVCYPYFR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.06
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?

The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium (CID 163985999) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium.

What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?

The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium is CC[N+](CC)(CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(C)C.

What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?

The InChIKey is GXYJMINVCYPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN3O/c1-7-30(8-2,18(3)4)15-9-10-19(5)28-26-22-13-11-20(27)16-25(22)29-24-14-12-21(31-6)17-23(24)26/h11-14,16-19H,7-10,15H2,1-6H3,(H,28,29)/q+1.

What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?

4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium has a molecular weight of 443.06 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium is sourced from PubChem (CID 163985999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).