3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide

C17H26INO2 — CID 50851993

IUPAC3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide
SMILESCC(=O)OCCC[N+]1(C)CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15(19)20-14-6-11-18(2)12-9-17(10-13-18)16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyPHZHLIQHQFNACG-UHFFFAOYSA-M
MW403.30 g/mol
LogP-0.03
Rot. Bonds5

About 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide

3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide (PubChem CID 50851993) has the molecular formula C17H26INO2 and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide.

Molecular Properties

Compound Name3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide
PubChem CID50851993
Molecular FormulaC17H26INO2
Molecular Weight403.30 g/mol
Exact Mass403.10
IUPAC Name3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide
SMILESCC(=O)OCCC[N+]1(C)CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15(19)20-14-6-11-18(2)12-9-17(10-13-18)16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyPHZHLIQHQFNACG-UHFFFAOYSA-M
XLogP-0.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 5-0.03
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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Related Compounds

Pentapiperide
CID 110942
4-(3-Phenylbutyl)morpholine
CID 2845822
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
4-Propyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563683
4-Butyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563684
Ethyl 1-(2-phenylethyl)-3-piperidinecarboxylate
CID 2845965
Ethyl 1-(3-phenyl-2-propen-1-yl)-3-piperidinecarboxylate
CID 5721691
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
Ethyl (4-benzylpiperidin-1-yl)(oxo)acetate
CID 3912049
4-(2-Phenylpropyl)morpholine
CID 2845855

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide?
The IUPAC name of 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide (CID 50851993) is 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide.
What is the SMILES notation for 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide?
The canonical SMILES for 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide is CC(=O)OCCC[N+]1(C)CCC(c2ccccc2)CC1.[I-].
What is the InChIKey of 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide?
The InChIKey is PHZHLIQHQFNACG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.HI/c1-15(19)20-14-6-11-18(2)12-9-17(10-13-18)16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide?
3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide has a molecular weight of 403.30 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propyl acetate iodide is sourced from PubChem (CID 50851993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).