methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide

C9H18INO2 — CID 139220720

IUPACmethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
SMILESCOC(=O)C1CCC[N+](C)(C)C1.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyRNULPVZIVAFWAF-UHFFFAOYSA-M
MW299.15 g/mol
LogP-2.35
Rot. Bonds1

About methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide

methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide (PubChem CID 139220720) has the molecular formula C9H18INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Namemethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
PubChem CID139220720
Molecular FormulaC9H18INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Namemethyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide
SMILESCOC(=O)C1CCC[N+](C)(C)C1.[I-]
InChIInChI=1S/C9H18NO2.HI/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyRNULPVZIVAFWAF-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 5-2.35
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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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The IUPAC name of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide (CID 139220720) is methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide.
What is the SMILES notation for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The canonical SMILES for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide is COC(=O)C1CCC[N+](C)(C)C1.[I-].
What is the InChIKey of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
The InChIKey is RNULPVZIVAFWAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.HI/c1-10(2)6-4-5-8(7-10)9(11)12-3;/h8H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide?
methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide has a molecular weight of 299.15 g/mol, XLogP of -2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dimethylpiperidin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 139220720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).