benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide

C31H53Br3N2O2 — CID 173222082

IUPACbenzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide
SMILESBr.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.C[N+](C)(C)CC(O)C(=O)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C19H34N.C12H18NO2.3BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10;;;/h10-14H,4-9,15-18H2,1-3H3;4-8,11,14H,9H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyFFJBYJAMUCNVEN-UHFFFAOYSA-L
MW725.49 g/mol
LogP0.93
Rot. Bonds15

About benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide

benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide (PubChem CID 173222082) has the molecular formula C31H53Br3N2O2 and a molecular weight of 725.49 g/mol. Its IUPAC name is benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide
PubChem CID173222082
Molecular FormulaC31H53Br3N2O2
Molecular Weight725.49 g/mol
Exact Mass722.17
IUPAC Namebenzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide
SMILESBr.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.C[N+](C)(C)CC(O)C(=O)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C19H34N.C12H18NO2.3BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10;;;/h10-14H,4-9,15-18H2,1-3H3;4-8,11,14H,9H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyFFJBYJAMUCNVEN-UHFFFAOYSA-L
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
(3-benzoylphenyl)methyl-tributylazanium
CID 100934899
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide?
The IUPAC name of benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide (CID 173222082) is benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide.
What is the SMILES notation for benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide?
The canonical SMILES for benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide is Br.CCCC[N+](CCCC)(CCCC)Cc1ccccc1.C[N+](C)(C)CC(O)C(=O)c1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide?
The InChIKey is FFJBYJAMUCNVEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H34N.C12H18NO2.3BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10;;;/h10-14H,4-9,15-18H2,1-3H3;4-8,11,14H,9H2,1-3H3;3*1H/q2*+1;;;/p-2.
What are the key properties of benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide?
benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide has a molecular weight of 725.49 g/mol, XLogP of 0.93, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide is sourced from PubChem (CID 173222082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).