N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide

C₃₂H₃₀BrN₅O₂S — CID 90680173

About N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide

N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide (PubChem CID 90680173) has the molecular formula C₃₂H₃₀BrN₅O₂S and a molecular weight of 628.60 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide.

Molecular Properties

• Compound Name: N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide
• PubChem CID: 90680173
• Molecular Formula: C₃₂H₃₀BrN₅O₂S
• Molecular Weight: 628.60 g/mol
• Exact Mass: 627.13
• IUPAC Name: N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide
• SMILES: Br.O=S(=O)(CCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
• InChI: InChI=1S/C32H29N5O2S.BrH/c38-40(39,22-8-7-20-33-29-19-21-34-28-12-4-1-9-25(28)29)37-24-17-15-23(16-18-24)35-32-26-10-2-5-13-30(26)36-31-14-6-3-11-27(31)32;/h1-6,9-19,21,37H,7-8,20,22H2,(H,33,34)(H,35,36);1H
• InChIKey: WUCHKPXIZIKPAD-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide?

The IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide (CID 90680173) is N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide.

What is the SMILES notation for N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide?

The canonical SMILES for N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide is Br.O=S(=O)(CCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.

What is the InChIKey of N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide?

The InChIKey is WUCHKPXIZIKPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S.BrH/c38-40(39,22-8-7-20-33-29-19-21-34-28-12-4-1-9-25(28)29)37-24-17-15-23(16-18-24)35-32-26-10-2-5-13-30(26)36-31-14-6-3-11-27(31)32;/h1-6,9-19,21,37H,7-8,20,22H2,(H,33,34)(H,35,36);1H.

What are the key properties of N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide?

N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide has a molecular weight of 628.60 g/mol, XLogP of 7.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide;hydrobromide is sourced from PubChem (CID 90680173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90680173 — identifiers, structure, computed properties (public domain)

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