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

C39H51BrN3O5+ — CID 173433533

IUPAC2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
SMILESCCC[NH+](CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=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
InChIKeyOLEMXHVDUOFJJY-UHFFFAOYSA-O
MW721.76 g/mol
LogP6.22
Rot. Bonds17

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 Name2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
PubChem CID173433533
Molecular FormulaC39H51BrN3O5+
Molecular Weight721.76 g/mol
Exact Mass720.30
IUPAC Name2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
SMILESCCC[NH+](CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=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
InChIKeyOLEMXHVDUOFJJY-UHFFFAOYSA-O
XLogP6.22
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.76
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).