(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide

C10H20INO2 — CID 3038581

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide
SMILESCC(=O)OCC1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-9(12)13-8-10-4-6-11(2,3)7-5-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyGLTGKZUSBLXWCB-UHFFFAOYSA-M
MW313.18 g/mol
LogP-1.96
Rot. Bonds2

About (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide

(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide (PubChem CID 3038581) has the molecular formula C10H20INO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide
PubChem CID3038581
Molecular FormulaC10H20INO2
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide
SMILESCC(=O)OCC1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-9(12)13-8-10-4-6-11(2,3)7-5-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyGLTGKZUSBLXWCB-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-1.96
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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Related Compounds

Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
N-[18F]Fluoroethylpiperidin-4ylmethyl acetate
CID 46172914
[1-(2-Fluoroethyl)piperidin-4-yl]methyl butanoate
CID 10105300
[1-(2-Fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Ethyl 1-(prop-2-yn-1-yl)piperidine-4-carboxylate
CID 20754609
N-Methylisonipecotic acid, ethyl ester, hydrochloride
CID 52991957
Ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
N-Methylpethidine
CID 6452722

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide (CID 3038581) is (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide is CC(=O)OCC1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide?
The InChIKey is GLTGKZUSBLXWCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.HI/c1-9(12)13-8-10-4-6-11(2,3)7-5-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide?
(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide has a molecular weight of 313.18 g/mol, XLogP of -1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate iodide is sourced from PubChem (CID 3038581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).