11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate

C19H38NO2+ — CID 3115180

IUPAC11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate
SMILESCC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C19H38NO2/c1-19(21)22-18-14-9-7-5-3-4-6-8-11-15-20(2)16-12-10-13-17-20/h3-18H2,1-2H3/q+1
InChIKeyBKKVJHMSMTUHBA-UHFFFAOYSA-N
MW312.52 g/mol
LogP4.69
Rot. Bonds12

About 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate

11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate (PubChem CID 3115180) has the molecular formula C19H38NO2+ and a molecular weight of 312.52 g/mol. Its IUPAC name is 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate.

Molecular Properties

Compound Name11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate
PubChem CID3115180
Molecular FormulaC19H38NO2+
Molecular Weight312.52 g/mol
Exact Mass312.29
IUPAC Name11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate
SMILESCC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C19H38NO2/c1-19(21)22-18-14-9-7-5-3-4-6-8-11-15-20(2)16-12-10-13-17-20/h3-18H2,1-2H3/q+1
InChIKeyBKKVJHMSMTUHBA-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

C19H38Ino2
CID 16192865
1-(10-Methoxycarbonyl-decyl)-1-methyl-piperidinium
CID 12004704
Methyl 11-(piperidin-1-yl)undecanoate
CID 3108052
Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
3-(2-Methylpiperidin-1-yl)propyl tetradecanoate
CID 115713
1-Piperidineacetic acid, decyl ester, hydrochloride
CID 3047187
1-[2-(Dodecyloxy)-2-oxoethyl]-1-methylpiperidin-1-ium chloride
CID 11222189
1-(2-(Cyclododecyloxy)-2-oxoethyl)-1-methylpiperidin-1-ium iodide
CID 44655086
1-(11-Methoxy-11-oxoundecyl)-1-methylpiperidinium
CID 3108053
Decyl 2-piperidin-1-ylacetate
CID 3047188
8-Piperidin-1-yloctyl 2,2-difluoropropanoate
CID 58341561
12-Piperidin-1-yldodecyl 2,2-difluoropropanoate
CID 58341581

Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate?
The IUPAC name of 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate (CID 3115180) is 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate.
What is the SMILES notation for 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate?
The canonical SMILES for 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate is CC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1.
What is the InChIKey of 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate?
The InChIKey is BKKVJHMSMTUHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO2/c1-19(21)22-18-14-9-7-5-3-4-6-8-11-15-20(2)16-12-10-13-17-20/h3-18H2,1-2H3/q+1.
What are the key properties of 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate?
11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate has a molecular weight of 312.52 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-1-ium-1-yl)undecyl acetate is sourced from PubChem (CID 3115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).