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

C18H36INO2 — CID 12004704

IUPACmethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide
SMILESCOC(=O)CCCCCCCCCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C18H36NO2.HI/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;1H/q+1;/p-1
InChIKeyFVFWGTACCZYKEH-UHFFFAOYSA-M
MW425.40 g/mol
LogP1.30
Rot. Bonds11

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

methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide (PubChem CID 12004704) has the molecular formula C18H36INO2 and a molecular weight of 425.40 g/mol. Its IUPAC name is methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide.

Molecular Properties

Compound Namemethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide
PubChem CID12004704
Molecular FormulaC18H36INO2
Molecular Weight425.40 g/mol
Exact Mass425.18
IUPAC Namemethyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide
SMILESCOC(=O)CCCCCCCCCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C18H36NO2.HI/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;1H/q+1;/p-1
InChIKeyFVFWGTACCZYKEH-UHFFFAOYSA-M
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide (CID 12004704) is methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide.
What is the SMILES notation for methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide?
The canonical SMILES for methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide is COC(=O)CCCCCCCCCC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide?
The InChIKey is FVFWGTACCZYKEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36NO2.HI/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;1H/q+1;/p-1.
What are the key properties of methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide?
methyl 11-(1-methylpiperidin-1-ium-1-yl)undecanoate iodide has a molecular weight of 425.40 g/mol, XLogP of 1.30, 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 iodide is sourced from PubChem (CID 12004704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).