3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

C17H32INO2 — CID 163325745

IUPAC3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1.[I-]
InChIInChI=1S/C17H32NO2.HI/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16;/h16H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyHOWXNJRGJBRDPA-UHFFFAOYSA-M
MW409.35 g/mol
LogP0.52
Rot. Bonds6

About 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (PubChem CID 163325745) has the molecular formula C17H32INO2 and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Name3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
PubChem CID163325745
Molecular FormulaC17H32INO2
Molecular Weight409.35 g/mol
Exact Mass409.15
IUPAC Name3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1.[I-]
InChIInChI=1S/C17H32NO2.HI/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16;/h16H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyHOWXNJRGJBRDPA-UHFFFAOYSA-M
XLogP0.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[(4-Tert-butylcyclohexyl)oxy]-2-oxoethyl}-1-methylpiperidinium
CID 16188603
1-[2-(3-Cyclohexylpropoxy)-2-oxoethyl]-1-methylpyrrolidinium iodide
CID 16189769
C18H34Ino2
CID 16189443
2-(2-Methylpropyl)cyclohexyl piperidin-1-ylacetate
CID 3268412
3-Cyclohexylpropyl morpholin-4-ylacetate
CID 658399
2-(2-Methylpropyl)cyclohexyl 2-(methylpiperidyl)acetate
CID 3122277
1-Piperidineacetic acid, decyl ester, hydrochloride
CID 3047187
(2,4-Dimethylcyclohexyl)methyl 2-piperidin-1-ylacetate
CID 3287793
1-[2-(Dodecyloxy)-2-oxoethyl]-1-methylpiperidin-1-ium chloride
CID 11222189
1-{2-[(4-Tert-butylcyclohexyl)oxy]-2-oxoethyl}-1-methylpiperidin-1-ium
CID 4583712
4-[2-(3-Cyclohexylpropoxy)-2-oxoethyl]-4-methylmorpholin-4-ium
CID 1974642
1-{2-[(2,4-Dimethylcyclohexyl)methoxy]-2-oxoethyl}-1-methylpiperidinium
CID 5094348

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The IUPAC name of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (CID 163325745) is 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is C[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1.[I-].
What is the InChIKey of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The InChIKey is HOWXNJRGJBRDPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32NO2.HI/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16;/h16H,2-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide has a molecular weight of 409.35 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 163325745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).