N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide

C₃₃H₃₈N₆O₃S — CID 52947496

About N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide

N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide (PubChem CID 52947496) has the molecular formula C₃₃H₃₈N₆O₃S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide
• PubChem CID: 52947496
• Molecular Formula: C₃₃H₃₈N₆O₃S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.27
• IUPAC Name: N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide
• SMILES: CN(C)CCNC(=O)c1ccc2c(NCCCCCCNS(=O)(=O)c3ccc4cccnc4c3)c3ccccc3nc2c1
• InChI: InChI=1S/C33H38N6O3S/c1-39(2)21-20-36-33(40)25-14-16-28-31(22-25)38-29-12-6-5-11-27(29)32(28)35-17-7-3-4-8-19-37-43(41,42)26-15-13-24-10-9-18-34-30(24)23-26/h5-6,9-16,18,22-23,37H,3-4,7-8,17,19-21H2,1-2H3,(H,35,38)(H,36,40)
• InChIKey: VENFYBOXXAVHLF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide (CID 52947496) is N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide is CN(C)CCNC(=O)c1ccc2c(NCCCCCCNS(=O)(=O)c3ccc4cccnc4c3)c3ccccc3nc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?

The InChIKey is VENFYBOXXAVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S/c1-39(2)21-20-36-33(40)25-14-16-28-31(22-25)38-29-12-6-5-11-27(29)32(28)35-17-7-3-4-8-19-37-43(41,42)26-15-13-24-10-9-18-34-30(24)23-26/h5-6,9-16,18,22-23,37H,3-4,7-8,17,19-21H2,1-2H3,(H,35,38)(H,36,40).

What are the key properties of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?

N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide is sourced from PubChem (CID 52947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 52947496 — identifiers, structure, computed properties (public domain)

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