benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium

C35H44ClN6O2+ — CID 88860191

About benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium

benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium (PubChem CID 88860191) has the molecular formula C35H44ClN6O2+ and a molecular weight of 616.23 g/mol. Its IUPAC name is benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium.

Molecular Properties

• Compound Name: benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
• PubChem CID: 88860191
• Molecular Formula: C35H44ClN6O2+
• Molecular Weight: 616.23 g/mol
• Exact Mass: 615.32
• IUPAC Name: benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
• SMILES: CCc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1
• InChI: InChI=1S/C35H43ClN6O2/c1-3-26-13-15-27(16-14-26)11-7-22-42(25-29-9-5-4-6-10-29,23-8-12-28-17-19-30(44-2)20-18-28)24-21-39-35(43)31-33(37)41-34(38)32(36)40-31/h4-6,9-10,13-20H,3,7-8,11-12,21-25H2,1-2H3,(H4-,37,38,39,41,43)/p+1
• InChIKey: CORAJUXTBPMYHE-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium?

The IUPAC name of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium (CID 88860191) is benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium.

What is the SMILES notation for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium?

The canonical SMILES for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium is CCc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium?

The InChIKey is CORAJUXTBPMYHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H43ClN6O2/c1-3-26-13-15-27(16-14-26)11-7-22-42(25-29-9-5-4-6-10-29,23-8-12-28-17-19-30(44-2)20-18-28)24-21-39-35(43)31-33(37)41-34(38)32(36)40-31/h4-6,9-10,13-20H,3,7-8,11-12,21-25H2,1-2H3,(H4-,37,38,39,41,43)/p+1.

What are the key properties of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium?

benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium has a molecular weight of 616.23 g/mol, XLogP of 5.88, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium is sourced from PubChem (CID 88860191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).