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

C23H35BrClN7O2 — CID 57403750

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide (PubChem CID 57403750) has the molecular formula C23H35BrClN7O2 and a molecular weight of 556.94 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide.

Molecular Properties

• Compound Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide
• PubChem CID: 57403750
• Molecular Formula: C23H35BrClN7O2
• Molecular Weight: 556.94 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide
• SMILES: Cc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
• InChI: InChI=1S/C23H34ClN7O2.BrH/c1-16-6-8-17(9-7-16)10-11-18(32)27-12-4-5-14-31(2,3)15-13-28-23(33)19-21(25)30-22(26)20(24)29-19;/h6-9H,4-5,10-15H2,1-3H3,(H5-,25,26,27,28,30,32,33);1H
• InChIKey: YHSVALJWIRQZRU-UHFFFAOYSA-N
• XLogP: -1.06
• 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	556.94
LogP ≤ 5	-1.06
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-(4-methylphenyl)propanoylamino]butyl]azanium bromide?

The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide (CID 57403750) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide.

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

The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide is Cc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-].

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

The InChIKey is YHSVALJWIRQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7O2.BrH/c1-16-6-8-17(9-7-16)10-11-18(32)27-12-4-5-14-31(2,3)15-13-28-23(33)19-21(25)30-22(26)20(24)29-19;/h6-9H,4-5,10-15H2,1-3H3,(H5-,25,26,27,28,30,32,33);1H.

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-methylphenyl)propanoylamino]butyl]azanium bromide has a molecular weight of 556.94 g/mol, XLogP of -1.06, 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-(4-methylphenyl)propanoylamino]butyl]azanium bromide is sourced from PubChem (CID 57403750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).