1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide

C20H33IN2O — CID 169441280

IUPAC1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide
SMILESC[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIInChI=1S/C20H33N2O.HI/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H/q+1;/p-1
InChIKeyLRKQQAXQIJYDOB-UHFFFAOYSA-M
MW444.40 g/mol
LogP-0.15
Rot. Bonds4

About 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide

1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide (PubChem CID 169441280) has the molecular formula C20H33IN2O and a molecular weight of 444.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide.

Molecular Properties

Compound Name1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide
PubChem CID169441280
Molecular FormulaC20H33IN2O
Molecular Weight444.40 g/mol
Exact Mass444.16
IUPAC Name1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide
SMILESC[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIInChI=1S/C20H33N2O.HI/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H/q+1;/p-1
InChIKeyLRKQQAXQIJYDOB-UHFFFAOYSA-M
XLogP-0.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 5-0.15
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

1-cyclohexyl-2-(4-methyl-4-silylpiperazin-4-ium-1-yl)-1-phenylethanol
CID 123770807
1-cyclohexyl-2-(1,4-diazepan-1-yl)-1-phenylethanol
CID 70385276
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
1-cyclopentyl-2-[4-(2-iminoethyl)piperazin-1-yl]-1-phenylethanol
CID 88623213
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;iodomethane
CID 21127105
(1S)-1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride
CID 46878511
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 129318825
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-3-yn-1-ol
CID 2835415
1-cyclohexyl-4-(dimethylamino)-1-phenylbutan-1-ol
CID 19816197
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide?
The IUPAC name of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide (CID 169441280) is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide.
What is the SMILES notation for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide?
The canonical SMILES for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide is C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1.[I-].
What is the InChIKey of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide?
The InChIKey is LRKQQAXQIJYDOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33N2O.HI/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide?
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide has a molecular weight of 444.40 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide is sourced from PubChem (CID 169441280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).