cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

C20H38INO2 — CID 44655086

IUPACcyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1.[I-]
InChIInChI=1S/C20H38NO2.HI/c1-21(16-12-9-13-17-21)18-20(22)23-19-14-10-7-5-3-2-4-6-8-11-15-19;/h19H,2-18H2,1H3;1H/q+1;/p-1
InChIKeyIADOLUGBMKXGAE-UHFFFAOYSA-M
MW451.43 g/mol
LogP1.84
Rot. Bonds3

About cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide

cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (PubChem CID 44655086) has the molecular formula C20H38INO2 and a molecular weight of 451.43 g/mol. Its IUPAC name is cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Namecyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
PubChem CID44655086
Molecular FormulaC20H38INO2
Molecular Weight451.43 g/mol
Exact Mass451.19
IUPAC Namecyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1.[I-]
InChIInChI=1S/C20H38NO2.HI/c1-21(16-12-9-13-17-21)18-20(22)23-19-14-10-7-5-3-2-4-6-8-11-15-19;/h19H,2-18H2,1H3;1H/q+1;/p-1
InChIKeyIADOLUGBMKXGAE-UHFFFAOYSA-M
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.84
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

C19H38Ino2
CID 16192865
1-[2-(Cyclododecyloxy)-2-oxoethyl]-1-methylpyrrolidinium
CID 16188604
C18H34Ino2
CID 16189443
2-(1-Methyl-1-pyrrolidin-1-iumyl)acetic acid cyclododecyl ester
CID 6620919
Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
1-Piperidineacetic acid, decyl ester, hydrochloride
CID 3047187
1-[2-(Dodecyloxy)-2-oxoethyl]-1-methylpiperidin-1-ium chloride
CID 11222189
Heptyl dibutylaminoacetate
CID 129820559
11-(Methylpiperidyl)undecyl acetate
CID 3115180
(2-Dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride
CID 131887004
Decyl 2-piperidin-1-ylacetate
CID 3047188
(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-Heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
CID 58855465

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The IUPAC name of cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide (CID 44655086) is cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1.[I-].
What is the InChIKey of cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
The InChIKey is IADOLUGBMKXGAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38NO2.HI/c1-21(16-12-9-13-17-21)18-20(22)23-19-14-10-7-5-3-2-4-6-8-11-15-19;/h19H,2-18H2,1H3;1H/q+1;/p-1.
What are the key properties of cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide?
cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide has a molecular weight of 451.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 44655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).