diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide

C20H33INO3- — CID 23622277

IUPACdiethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
SMILESCC[N+](C)(CC)CCO.O=C([O-])C1(c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C13H16O2.C7H18NO.HI/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);9H,4-7H2,1-3H3;1H/q;+1;/p-2
InChIKeyGFBXIEOBJMHHRP-UHFFFAOYSA-L
MW462.39 g/mol
LogP-0.89
Rot. Bonds6

About diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide

diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide (PubChem CID 23622277) has the molecular formula C20H33INO3- and a molecular weight of 462.39 g/mol. Its IUPAC name is diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide.

Molecular Properties

Compound Namediethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
PubChem CID23622277
Molecular FormulaC20H33INO3-
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Namediethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide
SMILESCC[N+](C)(CC)CCO.O=C([O-])C1(c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C13H16O2.C7H18NO.HI/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);9H,4-7H2,1-3H3;1H/q;+1;/p-2
InChIKeyGFBXIEOBJMHHRP-UHFFFAOYSA-L
XLogP-0.89
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 5-0.89
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

1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
CID 163331456
2-methoxy-1-(1-phenylcyclohexyl)ethanone
CID 79567283
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
CID 44660686
1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 6931371
1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 6989662
2-ethoxy-1-(1-phenylcyclopentyl)ethanone
CID 79567147
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
(4-ethylphenyl)-(1-phenylcyclopentyl)methanone
CID 63410201
3-methyl-1-(1-phenylcyclopentyl)pentan-1-one
CID 55179619
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide?
The IUPAC name of diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide (CID 23622277) is diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide.
What is the SMILES notation for diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide?
The canonical SMILES for diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide is CC[N+](C)(CC)CCO.O=C([O-])C1(c2ccccc2)CCCCC1.[I-].
What is the InChIKey of diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide?
The InChIKey is GFBXIEOBJMHHRP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O2.C7H18NO.HI/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;1-4-8(3,5-2)6-7-9;/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);9H,4-7H2,1-3H3;1H/q;+1;/p-2.
What are the key properties of diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide?
diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide has a molecular weight of 462.39 g/mol, XLogP of -0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyethyl)-methylazanium;1-phenylcyclohexane-1-carboxylate;iodide is sourced from PubChem (CID 23622277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).