cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide

C22H42INO2 — CID 146021032

IUPACcyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide
SMILESCC1(C)CC[N+](C)(CC(=O)OC2CCCCCCCCCCC2)CC1.[I-]
InChIInChI=1S/C22H42NO2.HI/c1-22(2)15-17-23(3,18-16-22)19-21(24)25-20-13-11-9-7-5-4-6-8-10-12-14-20;/h20H,4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyUALPGWYPKYUDHB-UHFFFAOYSA-M
MW479.49 g/mol
LogP2.47
Rot. Bonds3

About cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide

cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide (PubChem CID 146021032) has the molecular formula C22H42INO2 and a molecular weight of 479.49 g/mol. Its IUPAC name is cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Namecyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide
PubChem CID146021032
Molecular FormulaC22H42INO2
Molecular Weight479.49 g/mol
Exact Mass479.23
IUPAC Namecyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide
SMILESCC1(C)CC[N+](C)(CC(=O)OC2CCCCCCCCCCC2)CC1.[I-]
InChIInChI=1S/C22H42NO2.HI/c1-22(2)15-17-23(3,18-16-22)19-21(24)25-20-13-11-9-7-5-4-6-8-10-12-14-20;/h20H,4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyUALPGWYPKYUDHB-UHFFFAOYSA-M
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-{2-[(4-Tert-butylcyclohexyl)oxy]-2-oxoethyl}-1-methylpiperidinium
CID 16188603
C18H34Ino2
CID 16189443
2-(2-Methylpropyl)cyclohexyl piperidin-1-ylacetate
CID 3268412
Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
2-(2-Methylpropyl)cyclohexyl 2-(methylpiperidyl)acetate
CID 3122277
1-Piperidineacetic acid, decyl ester, hydrochloride
CID 3047187
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
3-Cyclohexylpropyl 2-(methylpiperidyl)acetate
CID 3122278
1-(2-(Cyclododecyloxy)-2-oxoethyl)-1-methylpiperidin-1-ium iodide
CID 44655086
Decyl 2-piperidin-1-ylacetate
CID 3047188
1-(2-(Cyclooctyloxy)-2-oxoethyl)-1-methylpiperidin-1-ium iodide
CID 146020863

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide?
The IUPAC name of cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide (CID 146021032) is cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide is CC1(C)CC[N+](C)(CC(=O)OC2CCCCCCCCCCC2)CC1.[I-].
What is the InChIKey of cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide?
The InChIKey is UALPGWYPKYUDHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42NO2.HI/c1-22(2)15-17-23(3,18-16-22)19-21(24)25-20-13-11-9-7-5-4-6-8-10-12-14-20;/h20H,4-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide?
cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide has a molecular weight of 479.49 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-(1,4,4-trimethylpiperidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 146021032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).