ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide

C18H30INO2 — CID 44662031

IUPACethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
SMILESCC[N+](C)(C)CC1CCCCC1(O)c1cccc(OC)c1.[I-]
InChIInChI=1S/C18H30NO2.HI/c1-5-19(2,3)14-16-9-6-7-12-18(16,20)15-10-8-11-17(13-15)21-4;/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3;1H/q+1;/p-1
InChIKeyMUVOVYKKWVGKMM-UHFFFAOYSA-M
MW419.35 g/mol
LogP0.17
Rot. Bonds5

About ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide

ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide (PubChem CID 44662031) has the molecular formula C18H30INO2 and a molecular weight of 419.35 g/mol. Its IUPAC name is ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Nameethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
PubChem CID44662031
Molecular FormulaC18H30INO2
Molecular Weight419.35 g/mol
Exact Mass419.13
IUPAC Nameethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
SMILESCC[N+](C)(C)CC1CCCCC1(O)c1cccc(OC)c1.[I-]
InChIInChI=1S/C18H30NO2.HI/c1-5-19(2,3)14-16-9-6-7-12-18(16,20)15-10-8-11-17(13-15)21-4;/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3;1H/q+1;/p-1
InChIKeyMUVOVYKKWVGKMM-UHFFFAOYSA-M
XLogP0.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 50.17
H-Bond Donors ≤ 51
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-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
CID 139087722
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188

Frequently Asked Questions

What is the IUPAC name of ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide?
The IUPAC name of ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide (CID 44662031) is ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide?
The canonical SMILES for ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide is CC[N+](C)(C)CC1CCCCC1(O)c1cccc(OC)c1.[I-].
What is the InChIKey of ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide?
The InChIKey is MUVOVYKKWVGKMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO2.HI/c1-5-19(2,3)14-16-9-6-7-12-18(16,20)15-10-8-11-17(13-15)21-4;/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide?
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide has a molecular weight of 419.35 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 44662031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).