2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium

C39H51BrN3O5+ — CID 173433533

About 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium

2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium (PubChem CID 173433533) has the molecular formula C39H51BrN3O5+ and a molecular weight of 721.76 g/mol. Its IUPAC name is 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium.

Molecular Properties

• Compound Name: 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
• PubChem CID: 173433533
• Molecular Formula: C39H51BrN3O5+
• Molecular Weight: 721.76 g/mol
• Exact Mass: 720.30
• IUPAC Name: 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
• SMILES: CCC[NH+](CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C39H50BrN3O5/c1-4-19-42(20-22-47-38(45)28(3)30-15-12-16-31(24-30)37(44)29-13-8-6-9-14-29)21-23-48-39(46)32-25-33(36(41)35(40)26-32)27-43(5-2)34-17-10-7-11-18-34/h6,8-9,12-16,24-26,28,34H,4-5,7,10-11,17-23,27,41H2,1-3H3/p+1
• InChIKey: OLEMXHVDUOFJJY-UHFFFAOYSA-O
• XLogP: 6.22
• TPSA: 103.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium?

The IUPAC name of 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium (CID 173433533) is 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium.

What is the SMILES notation for 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium?

The canonical SMILES for 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium is CCC[NH+](CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium?

The InChIKey is OLEMXHVDUOFJJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H50BrN3O5/c1-4-19-42(20-22-47-38(45)28(3)30-15-12-16-31(24-30)37(44)29-13-8-6-9-14-29)21-23-48-39(46)32-25-33(36(41)35(40)26-32)27-43(5-2)34-17-10-7-11-18-34/h6,8-9,12-16,24-26,28,34H,4-5,7,10-11,17-23,27,41H2,1-3H3/p+1.

What are the key properties of 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium?

2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium has a molecular weight of 721.76 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium is sourced from PubChem (CID 173433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).