trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide

C18H28INO2 — CID 44660686

IUPACtrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
SMILESCC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1.[I-]
InChIInChI=1S/C18H28NO2.HI/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3;1H/q+1;/p-1
InChIKeyZNVKXARBRKHDHG-UHFFFAOYSA-M
MW417.33 g/mol
LogP0.14
Rot. Bonds5

About trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide

trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide (PubChem CID 44660686) has the molecular formula C18H28INO2 and a molecular weight of 417.33 g/mol. Its IUPAC name is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
PubChem CID44660686
Molecular FormulaC18H28INO2
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
SMILESCC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1.[I-]
InChIInChI=1S/C18H28NO2.HI/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3;1H/q+1;/p-1
InChIKeyZNVKXARBRKHDHG-UHFFFAOYSA-M
XLogP0.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
CID 163331456
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455392
[2-oxo-2-(1-phenylethylamino)ethyl] 1-phenylcyclopentane-1-carboxylate
CID 18075665
1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 142693281
[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
CID 71244251
[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846537
2-methoxy-1-(1-phenylcyclohexyl)ethanone
CID 79567283
[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8610955
2-ethoxy-1-(1-phenylcyclopentyl)ethanone
CID 79567147
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide?
The IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide (CID 44660686) is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide is CC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1.[I-].
What is the InChIKey of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide?
The InChIKey is ZNVKXARBRKHDHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28NO2.HI/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide?
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide has a molecular weight of 417.33 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide is sourced from PubChem (CID 44660686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).