methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate

C18H36NO2+ — CID 3108053

IUPACmethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate
SMILESCOC(=O)CCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C18H36NO2/c1-19(16-12-9-13-17-19)15-11-8-6-4-3-5-7-10-14-18(20)21-2/h3-17H2,1-2H3/q+1
InChIKeyXPARXPKSSHTTNR-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.30
Rot. Bonds11

About methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate

methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate (PubChem CID 3108053) has the molecular formula C18H36NO2+ and a molecular weight of 298.49 g/mol. Its IUPAC name is methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate
PubChem CID3108053
Molecular FormulaC18H36NO2+
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Namemethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate
SMILESCOC(=O)CCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C18H36NO2/c1-19(16-12-9-13-17-19)15-11-8-6-4-3-5-7-10-14-18(20)21-2/h3-17H2,1-2H3/q+1
InChIKeyXPARXPKSSHTTNR-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate?
The IUPAC name of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate (CID 3108053) is methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate.
What is the SMILES notation for methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate?
The canonical SMILES for methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate is COC(=O)CCCCCCCCCC[N+]1(C)CCCCC1.
What is the InChIKey of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate?
The InChIKey is XPARXPKSSHTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO2/c1-19(16-12-9-13-17-19)15-11-8-6-4-3-5-7-10-14-18(20)21-2/h3-17H2,1-2H3/q+1.
What are the key properties of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate?
methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate has a molecular weight of 298.49 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate is sourced from PubChem (CID 3108053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).