2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide

C22H33BrClN7O2 — CID 57403748

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide (PubChem CID 57403748) has the molecular formula C22H33BrClN7O2 and a molecular weight of 542.91 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide.

Molecular Properties

• Compound Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide
• PubChem CID: 57403748
• Molecular Formula: C22H33BrClN7O2
• Molecular Weight: 542.91 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide
• SMILES: C[N+](C)(CCCCNC(=O)CCc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
• InChI: InChI=1S/C22H32ClN7O2.BrH/c1-30(2,15-13-27-22(32)18-20(24)29-21(25)19(23)28-18)14-7-6-12-26-17(31)11-10-16-8-4-3-5-9-16;/h3-5,8-9H,6-7,10-15H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H
• InChIKey: ZXCQAUPPEOSDCY-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	-1.37
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 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide?

The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide (CID 57403748) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide.

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

The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide is C[N+](C)(CCCCNC(=O)CCc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].

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

The InChIKey is ZXCQAUPPEOSDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O2.BrH/c1-30(2,15-13-27-22(32)18-20(24)29-21(25)19(23)28-18)14-7-6-12-26-17(31)11-10-16-8-4-3-5-9-16;/h3-5,8-9H,6-7,10-15H2,1-2H3,(H5-,24,25,26,27,29,31,32);1H.

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide has a molecular weight of 542.91 g/mol, XLogP of -1.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-(3-phenylpropanoylamino)butyl]azanium bromide is sourced from PubChem (CID 57403748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).