[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide

C16H25ClINO — CID 9654

IUPAC[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1CCCCC1(O)c1ccc(Cl)cc1.[I-]
InChIInChI=1S/C16H25ClNO.HI/c1-18(2,3)12-14-6-4-5-11-16(14,19)13-7-9-15(17)10-8-13;/h7-10,14,19H,4-6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyLXFLBGSSFRFRGI-UHFFFAOYSA-M
MW409.74 g/mol
LogP0.43
Rot. Bonds3

About [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide

[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide (PubChem CID 9654) has the molecular formula C16H25ClINO and a molecular weight of 409.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide
PubChem CID9654
Molecular FormulaC16H25ClINO
Molecular Weight409.74 g/mol
Exact Mass409.07
IUPAC Name[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1CCCCC1(O)c1ccc(Cl)cc1.[I-]
InChIInChI=1S/C16H25ClNO.HI/c1-18(2,3)12-14-6-4-5-11-16(14,19)13-7-9-15(17)10-8-13;/h7-10,14,19H,4-6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyLXFLBGSSFRFRGI-UHFFFAOYSA-M
XLogP0.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[[2-(dimethylamino)phenyl]methyl]cyclohexan-1-ol
CID 22447847
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 134354580
1-(3-chloro-4-methylphenyl)-2-ethylcyclohexan-1-ol
CID 107559539
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
CID 159871418
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
1-(4-chlorophenyl)-2-propylcyclopropan-1-ol
CID 79333879
2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
CID 10125712
4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
CID 86736139
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
CID 100982423

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide?
The IUPAC name of [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide (CID 9654) is [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide?
The canonical SMILES for [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide is C[N+](C)(C)CC1CCCCC1(O)c1ccc(Cl)cc1.[I-].
What is the InChIKey of [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide?
The InChIKey is LXFLBGSSFRFRGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25ClNO.HI/c1-18(2,3)12-14-6-4-5-11-16(14,19)13-7-9-15(17)10-8-13;/h7-10,14,19H,4-6,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide?
[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide has a molecular weight of 409.74 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 9654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).