5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

C21H30BrCl2N7O2 — CID 57403769

About 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57403769) has the molecular formula C21H30BrCl2N7O2 and a molecular weight of 563.33 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• PubChem CID: 57403769
• Molecular Formula: C21H30BrCl2N7O2
• Molecular Weight: 563.33 g/mol
• Exact Mass: 561.10
• IUPAC Name: 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
• SMILES: C[N+](C)(CCCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
• InChI: InChI=1S/C21H29Cl2N7O2.BrH/c1-30(2,13-11-27-21(32)16-18(24)29-19(25)17(23)28-16)12-5-3-4-10-26-20(31)14-6-8-15(22)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H
• InChIKey: XCSXTPOIXUSVAD-UHFFFAOYSA-N
• XLogP: -0.64
• 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	-0.64
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 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?

The IUPAC name of 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57403769) is 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

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

The canonical SMILES for 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].

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

The InChIKey is XCSXTPOIXUSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N7O2.BrH/c1-30(2,13-11-27-21(32)16-18(24)29-19(25)17(23)28-16)12-5-3-4-10-26-20(31)14-6-8-15(22)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H.

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

5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 563.33 g/mol, XLogP of -0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorobenzoyl)amino]pentyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57403769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).