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

C21H31BrClN7O2 — CID 57398531

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide (PubChem CID 57398531) has the molecular formula C21H31BrClN7O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide.

Molecular Properties

• Compound Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide
• PubChem CID: 57398531
• Molecular Formula: C21H31BrClN7O2
• Molecular Weight: 528.88 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide
• SMILES: C[N+](C)(CCCCNC(=O)Cc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
• InChI: InChI=1S/C21H30ClN7O2.BrH/c1-29(2,12-7-6-10-25-16(30)14-15-8-4-3-5-9-15)13-11-26-21(31)17-19(23)28-20(24)18(22)27-17;/h3-5,8-9H,6-7,10-14H2,1-2H3,(H5-,23,24,25,26,28,30,31);1H
• InChIKey: SMHXNDQZBUMILU-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.88
LogP ≤ 5	-1.76
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-[(2-phenylacetyl)amino]butyl]azanium bromide?

The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide (CID 57398531) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide.

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

The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide is C[N+](C)(CCCCNC(=O)Cc1ccccc1)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-[(2-phenylacetyl)amino]butyl]azanium bromide?

The InChIKey is SMHXNDQZBUMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O2.BrH/c1-29(2,12-7-6-10-25-16(30)14-15-8-4-3-5-9-15)13-11-26-21(31)17-19(23)28-20(24)18(22)27-17;/h3-5,8-9H,6-7,10-14H2,1-2H3,(H5-,23,24,25,26,28,30,31);1H.

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium bromide has a molecular weight of 528.88 g/mol, XLogP of -1.76, 11 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-[(2-phenylacetyl)amino]butyl]azanium bromide is sourced from PubChem (CID 57398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).