diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide

C19H33BrNO3- — CID 23616347

IUPACdiethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
SMILESCCC(C)C(C(=O)[O-])c1ccccc1.CC[N+](C)(CC)CCO.[Br-]
InChIInChI=1S/C12H16O2.C7H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-4-8(3,5-2)6-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);9H,4-7H2,1-3H3;1H/q;+1;/p-2
InChIKeySABILKMRIMEVNT-UHFFFAOYSA-L
MW403.38 g/mol
LogP-0.96
Rot. Bonds8

About diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide

diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide (PubChem CID 23616347) has the molecular formula C19H33BrNO3- and a molecular weight of 403.38 g/mol. Its IUPAC name is diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide.

Molecular Properties

Compound Namediethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
PubChem CID23616347
Molecular FormulaC19H33BrNO3-
Molecular Weight403.38 g/mol
Exact Mass402.16
IUPAC Namediethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
SMILESCCC(C)C(C(=O)[O-])c1ccccc1.CC[N+](C)(CC)CCO.[Br-]
InChIInChI=1S/C12H16O2.C7H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-4-8(3,5-2)6-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);9H,4-7H2,1-3H3;1H/q;+1;/p-2
InChIKeySABILKMRIMEVNT-UHFFFAOYSA-L
XLogP-0.96
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
CID 23618028
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
CID 101287014
bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
CID 71439210
1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
CID 21151667
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-phenylpentanamide
CID 65315116
N-(2-bromoethyl)-N,3-dimethyl-2-phenylpentanamide
CID 80658652
N-(2-hydroxypropyl)-N,3-dimethyl-2-phenylpentanamide
CID 62335322
diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
CID 23622277
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
N-(1-bromopropan-2-yl)-3-methyl-2-phenylpentanamide
CID 114310573

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide?
The IUPAC name of diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide (CID 23616347) is diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide.
What is the SMILES notation for diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide?
The canonical SMILES for diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide is CCC(C)C(C(=O)[O-])c1ccccc1.CC[N+](C)(CC)CCO.[Br-].
What is the InChIKey of diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide?
The InChIKey is SABILKMRIMEVNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16O2.C7H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-4-8(3,5-2)6-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);9H,4-7H2,1-3H3;1H/q;+1;/p-2.
What are the key properties of diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide?
diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide has a molecular weight of 403.38 g/mol, XLogP of -0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide is sourced from PubChem (CID 23616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).