trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride

C17H26ClNO2 — CID 163331456

IUPACtrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
SMILESC[N+](C)(C)CCOC(=O)C1(c2ccccc2)CCCC1.[Cl-]
InChIInChI=1S/C17H26NO2.ClH/c1-18(2,3)13-14-20-16(19)17(11-7-8-12-17)15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3;1H/q+1;/p-1
InChIKeyVGWJSZSULMPSBX-UHFFFAOYSA-M
MW311.85 g/mol
LogP-0.25
Rot. Bonds5

About trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride

trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride (PubChem CID 163331456) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
PubChem CID163331456
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
SMILESC[N+](C)(C)CCOC(=O)C1(c2ccccc2)CCCC1.[Cl-]
InChIInChI=1S/C17H26NO2.ClH/c1-18(2,3)13-14-20-16(19)17(11-7-8-12-17)15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3;1H/q+1;/p-1
InChIKeyVGWJSZSULMPSBX-UHFFFAOYSA-M
XLogP-0.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
2-[2-(dimethylamino)ethyl-methylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 25066162
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
CID 44660686
2-(diethylamino)ethyl 1-phenylcyclobutane-1-carboxylate
CID 23295003
bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
CID 162394226
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
CID 67678429
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
CID 27097065
[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
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8807699

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride?
The IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride (CID 163331456) is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride is C[N+](C)(C)CCOC(=O)C1(c2ccccc2)CCCC1.[Cl-].
What is the InChIKey of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride?
The InChIKey is VGWJSZSULMPSBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.ClH/c1-18(2,3)13-14-20-16(19)17(11-7-8-12-17)15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride?
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride has a molecular weight of 311.85 g/mol, XLogP of -0.25, 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)oxyethyl]azanium chloride is sourced from PubChem (CID 163331456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).