(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride

C19H30ClNO2 — CID 10088596

IUPAC(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)CCC(=O)C(O)(c1ccccc1)C1CCCC1.[Cl-]
InChIInChI=1S/C19H30NO2.ClH/c1-4-20(2,3)15-14-18(21)19(22,17-12-8-9-13-17)16-10-6-5-7-11-16;/h5-7,10-11,17,22H,4,8-9,12-15H2,1-3H3;1H/q+1;/p-1
InChIKeyFXUUNQXZPSSCSE-UHFFFAOYSA-M
MW339.91 g/mol
LogP0.12
Rot. Bonds7

About (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride

(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride (PubChem CID 10088596) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
PubChem CID10088596
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Name(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)CCC(=O)C(O)(c1ccccc1)C1CCCC1.[Cl-]
InChIInChI=1S/C19H30NO2.ClH/c1-4-20(2,3)15-14-18(21)19(22,17-12-8-9-13-17)16-10-6-5-7-11-16;/h5-7,10-11,17,22H,4,8-9,12-15H2,1-3H3;1H/q+1;/p-1
InChIKeyFXUUNQXZPSSCSE-UHFFFAOYSA-M
XLogP0.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 50.12
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

1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
CID 15105857
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
CID 19817213
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one
CID 59842499
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
CID 3095366
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
2-cyclopentyl-2-hydroxy-2-phenylacetohydrazide
CID 71945316
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
(1R)-1-cyclopentyl-1-phenylethanol;sulfane
CID 158992083
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
CID 8277
1-cyclohexyl-1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpropan-2-one
CID 10247985

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride?
The IUPAC name of (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride (CID 10088596) is (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride.
What is the SMILES notation for (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride?
The canonical SMILES for (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride is CC[N+](C)(C)CCC(=O)C(O)(c1ccccc1)C1CCCC1.[Cl-].
What is the InChIKey of (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride?
The InChIKey is FXUUNQXZPSSCSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30NO2.ClH/c1-4-20(2,3)15-14-18(21)19(22,17-12-8-9-13-17)16-10-6-5-7-11-16;/h5-7,10-11,17,22H,4,8-9,12-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride?
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride has a molecular weight of 339.91 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride is sourced from PubChem (CID 10088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).