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

C21H30BrCl2N7O2 — CID 57393281

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

4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57393281) has the molecular formula C21H30BrCl2N7O2 and a molecular weight of 563.33 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• PubChem CID: 57393281
• Molecular Formula: C21H30BrCl2N7O2
• Molecular Weight: 563.33 g/mol
• Exact Mass: 561.10
• IUPAC Name: 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• SMILES: C[N+](C)(CCCCNC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
• InChI: InChI=1S/C21H29Cl2N7O2.BrH/c1-30(2,12-10-27-21(32)17-19(24)29-20(25)18(23)28-17)11-4-3-9-26-16(31)13-14-5-7-15(22)8-6-14;/h5-8H,3-4,9-13H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H
• InChIKey: WIPIVZMBFOZSOO-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.33
LogP ≤ 5	-1.10
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-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

The IUPAC name of 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57393281) is 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

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

The canonical SMILES for 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCCNC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].

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

The InChIKey is WIPIVZMBFOZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N7O2.BrH/c1-30(2,12-10-27-21(32)17-19(24)29-20(25)18(23)28-17)11-4-3-9-26-16(31)13-14-5-7-15(22)8-6-14;/h5-8H,3-4,9-13H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H.

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

4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 563.33 g/mol, XLogP of -1.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chlorophenyl)acetyl]amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57393281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).