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

C17H28INO2 — CID 163331114

IUPAC[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
SMILESCOc1cccc(C2(O)CCCCC2C[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C17H28NO2.HI/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4;/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3;1H/q+1;/p-1
InChIKeyFTIQNRNYWRGQRV-UHFFFAOYSA-M
MW405.32 g/mol
LogP-0.22
Rot. Bonds4

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

[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide (PubChem CID 163331114) has the molecular formula C17H28INO2 and a molecular weight of 405.32 g/mol. Its IUPAC name is [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
PubChem CID163331114
Molecular FormulaC17H28INO2
Molecular Weight405.32 g/mol
Exact Mass405.12
IUPAC Name[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
SMILESCOc1cccc(C2(O)CCCCC2C[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C17H28NO2.HI/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4;/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3;1H/q+1;/p-1
InChIKeyFTIQNRNYWRGQRV-UHFFFAOYSA-M
XLogP-0.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 5-0.22
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

[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
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
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
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
[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide
CID 9654
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide?
The IUPAC name of [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide (CID 163331114) is [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide?
The canonical SMILES for [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide is COc1cccc(C2(O)CCCCC2C[N+](C)(C)C)c1.[I-].
What is the InChIKey of [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide?
The InChIKey is FTIQNRNYWRGQRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28NO2.HI/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4;/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide?
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide has a molecular weight of 405.32 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 163331114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).