[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide

C47H52Br2N5O5PSi — CID 162101619

IUPAC[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide
SMILESCOC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(Br)cn3)n2)c(NC(=O)C(C)CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C47H51BrN5O5PSi.BrH/c1-34(16-15-28-59(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39)46(55)52-42-30-36(50-47(56)57-2)24-25-40(42)43-32-53(33-58-27-29-60(3,4)5)45(51-43)44(54)41-26-23-35(48)31-49-41;/h6-14,17-26,30-32,34H,15-16,27-29,33H2,1-5H3,(H-,50,52,55,56);1H
InChIKeyZEYQOYCGCUZADJ-UHFFFAOYSA-N
MW985.83 g/mol
LogP6.78
Rot. Bonds18

About [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide

[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide (PubChem CID 162101619) has the molecular formula C47H52Br2N5O5PSi and a molecular weight of 985.83 g/mol. Its IUPAC name is [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide
PubChem CID162101619
Molecular FormulaC47H52Br2N5O5PSi
Molecular Weight985.83 g/mol
Exact Mass983.18
IUPAC Name[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide
SMILESCOC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(Br)cn3)n2)c(NC(=O)C(C)CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C47H51BrN5O5PSi.BrH/c1-34(16-15-28-59(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39)46(55)52-42-30-36(50-47(56)57-2)24-25-40(42)43-32-53(33-58-27-29-60(3,4)5)45(51-43)44(54)41-26-23-35(48)31-49-41;/h6-14,17-26,30-32,34H,15-16,27-29,33H2,1-5H3,(H-,50,52,55,56);1H
InChIKeyZEYQOYCGCUZADJ-UHFFFAOYSA-N
XLogP6.78
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.83
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide?
The IUPAC name of [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide (CID 162101619) is [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide.
What is the SMILES notation for [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide?
The canonical SMILES for [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide is COC(=O)Nc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(Br)cn3)n2)c(NC(=O)C(C)CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide?
The InChIKey is ZEYQOYCGCUZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51BrN5O5PSi.BrH/c1-34(16-15-28-59(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39)46(55)52-42-30-36(50-47(56)57-2)24-25-40(42)43-32-53(33-58-27-29-60(3,4)5)45(51-43)44(54)41-26-23-35(48)31-49-41;/h6-14,17-26,30-32,34H,15-16,27-29,33H2,1-5H3,(H-,50,52,55,56);1H.
What are the key properties of [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide?
[5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide has a molecular weight of 985.83 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(5-bromopyridine-2-carbonyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-5-(methoxycarbonylamino)anilino]-4-methyl-5-oxopentyl]-triphenylphosphanium bromide is sourced from PubChem (CID 162101619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).