2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide

C21H36INO3 — CID 23618028

IUPAC2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
SMILESCC[N+](C)(CC)CCO.I.O=C([O-])C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18O2.C7H18NO.HI/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16);9H,4-7H2,1-3H3;1H/q;+1;/p-1
InChIKeyNSZGLMUNYVRKCI-UHFFFAOYSA-M
MW477.43 g/mol
LogP3.18
Rot. Bonds7

About 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide

2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide (PubChem CID 23618028) has the molecular formula C21H36INO3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
PubChem CID23618028
Molecular FormulaC21H36INO3
Molecular Weight477.43 g/mol
Exact Mass477.17
IUPAC Name2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
SMILESCC[N+](C)(CC)CCO.I.O=C([O-])C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18O2.C7H18NO.HI/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16);9H,4-7H2,1-3H3;1H/q;+1;/p-1
InChIKeyNSZGLMUNYVRKCI-UHFFFAOYSA-M
XLogP3.18
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-2-cyclohexyl-2-phenylacetate
CID 6931336
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401
diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
CID 23616347
diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
CID 23622277
2-cyclopentyl-2-phenylacetic acid;2-(2-hydroxyethoxy)ethanol
CID 175204467
bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
CID 71439210
1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one
CID 118698010
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate
CID 2123695
diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
CID 24833082
2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
CID 132507393
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide?
The IUPAC name of 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide (CID 23618028) is 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide?
The canonical SMILES for 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide is CC[N+](C)(CC)CCO.I.O=C([O-])C(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide?
The InChIKey is NSZGLMUNYVRKCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O2.C7H18NO.HI/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16);9H,4-7H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide?
2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide has a molecular weight of 477.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide is sourced from PubChem (CID 23618028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).