cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate

C23H44NO2+ — CID 146021067

IUPACcyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate
SMILESCCCC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C23H44NO2/c1-2-3-18-24(19-14-11-15-20-24)21-23(25)26-22-16-12-9-7-5-4-6-8-10-13-17-22/h22H,2-21H2,1H3/q+1
InChIKeyUKDZTGRZXCGVNI-UHFFFAOYSA-N
MW366.61 g/mol
LogP6.00
Rot. Bonds6

About cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate

cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate (PubChem CID 146021067) has the molecular formula C23H44NO2+ and a molecular weight of 366.61 g/mol. Its IUPAC name is cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namecyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate
PubChem CID146021067
Molecular FormulaC23H44NO2+
Molecular Weight366.61 g/mol
Exact Mass366.34
IUPAC Namecyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate
SMILESCCCC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1
InChIInChI=1S/C23H44NO2/c1-2-3-18-24(19-14-11-15-20-24)21-23(25)26-22-16-12-9-7-5-4-6-8-10-13-17-22/h22H,2-21H2,1H3/q+1
InChIKeyUKDZTGRZXCGVNI-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper;cyclohexyl butanoate
CID 67654151
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121469386
magnesium;cyclohexyl butanoate;hydride
CID 174620917
cyclobutyl pentadecanoate
CID 46229794
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
1-decyl-1-propylpiperidin-1-ium
CID 171570313

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate (CID 146021067) is cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate is CCCC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1.
What is the InChIKey of cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate?
The InChIKey is UKDZTGRZXCGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44NO2/c1-2-3-18-24(19-14-11-15-20-24)21-23(25)26-22-16-12-9-7-5-4-6-8-10-13-17-22/h22H,2-21H2,1H3/q+1.
What are the key properties of cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate?
cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate has a molecular weight of 366.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-(1-butylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 146021067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).