4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

C22H32BrCl2N7O2 — CID 57396763

About 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57396763) has the molecular formula C22H32BrCl2N7O2 and a molecular weight of 577.36 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• PubChem CID: 57396763
• Molecular Formula: C22H32BrCl2N7O2
• Molecular Weight: 577.36 g/mol
• Exact Mass: 575.12
• IUPAC Name: 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• SMILES: C[N+](C)(CCCCNC(=O)CCc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
• InChI: InChI=1S/C22H31Cl2N7O2.BrH/c1-31(2,14-12-28-22(33)18-20(25)30-21(26)19(24)29-18)13-4-3-11-27-17(32)10-7-15-5-8-16(23)9-6-15;/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H5-,25,26,27,28,30,32,33);1H
• InChIKey: WJTMHRBJMBLESW-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.36
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

The IUPAC name of 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57396763) is 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

What is the SMILES notation for 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

The canonical SMILES for 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCCNC(=O)CCc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].

What is the InChIKey of 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

The InChIKey is WJTMHRBJMBLESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N7O2.BrH/c1-31(2,14-12-28-22(33)18-20(25)30-21(26)19(24)29-18)13-4-3-11-27-17(32)10-7-15-5-8-16(23)9-6-15;/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H5-,25,26,27,28,30,32,33);1H.

What are the key properties of 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 577.36 g/mol, XLogP of -0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenyl)propanoylamino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57396763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).