3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride

C16H24ClNO2 — CID 5282513

IUPAC3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride
SMILESCC1CCCC[NH+]1CCCOC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H
InChIKeyZXSGQNYQJIUMQN-UHFFFAOYSA-N
MW297.83 g/mol
LogP-1.31
Rot. Bonds5

About 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride

3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride (PubChem CID 5282513) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride
PubChem CID5282513
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride
SMILESCC1CCCC[NH+]1CCCOC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H
InChIKeyZXSGQNYQJIUMQN-UHFFFAOYSA-N
XLogP-1.31
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate
CID 7221439
2-(3-aminocycloheptyl)ethyl benzoate
CID 123815530
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride?
The IUPAC name of 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride (CID 5282513) is 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride?
The canonical SMILES for 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride is CC1CCCC[NH+]1CCCOC(=O)c1ccccc1.[Cl-].
What is the InChIKey of 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride?
The InChIKey is ZXSGQNYQJIUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride?
3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride has a molecular weight of 297.83 g/mol, XLogP of -1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-ium-1-yl)propyl benzoate chloride is sourced from PubChem (CID 5282513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).