bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide

C28H47IN2O4 — CID 71439210

IUPACbis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
SMILESCC[N+](C)(CC)CCO.CC[N+](C)(CC)CCO.O=C([O-])Cc1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C14H12O2.2C7H18NO.HI/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-4-8(3,5-2)6-7-9;/h1-9H,10H2,(H,15,16);2*9H,4-7H2,1-3H3;1H/q;2*+1;/p-2
InChIKeyBILBQUAFJOXLBH-UHFFFAOYSA-L
MW602.60 g/mol
LogP-0.42
Rot. Bonds11

About bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide

bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide (PubChem CID 71439210) has the molecular formula C28H47IN2O4 and a molecular weight of 602.60 g/mol. Its IUPAC name is bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide.

Molecular Properties

Compound Namebis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
PubChem CID71439210
Molecular FormulaC28H47IN2O4
Molecular Weight602.60 g/mol
Exact Mass602.26
IUPAC Namebis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
SMILESCC[N+](C)(CC)CCO.CC[N+](C)(CC)CCO.O=C([O-])Cc1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C14H12O2.2C7H18NO.HI/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-4-8(3,5-2)6-7-9;/h1-9H,10H2,(H,15,16);2*9H,4-7H2,1-3H3;1H/q;2*+1;/p-2
InChIKeyBILBQUAFJOXLBH-UHFFFAOYSA-L
XLogP-0.42
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
CID 23622277
diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
CID 23616347
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
lithium 2-phenylacetate
CID 19205773
propanoate;triethyl(phenyl)azanium
CID 146567529
2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
CID 23618028
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid
CID 161063188
[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate
CID 139194947
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
2-(dimethylamino)ethanol;2-(4-phenylphenyl)acetic acid
CID 174946670
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
2-(4-phenylphenyl)acetyl chloride
CID 11264727

Frequently Asked Questions

What is the IUPAC name of bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide?
The IUPAC name of bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide (CID 71439210) is bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide.
What is the SMILES notation for bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide?
The canonical SMILES for bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide is CC[N+](C)(CC)CCO.CC[N+](C)(CC)CCO.O=C([O-])Cc1ccc(-c2ccccc2)cc1.[I-].
What is the InChIKey of bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide?
The InChIKey is BILBQUAFJOXLBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12O2.2C7H18NO.HI/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-4-8(3,5-2)6-7-9;/h1-9H,10H2,(H,15,16);2*9H,4-7H2,1-3H3;1H/q;2*+1;/p-2.
What are the key properties of bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide?
bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide has a molecular weight of 602.60 g/mol, XLogP of -0.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide is sourced from PubChem (CID 71439210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).