butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate

C23H36NO3+ — CID 157113408

IUPACbutyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate
SMILESCCCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1
InChIInChI=1S/C23H36NO3/c1-5-7-14-27-23(26)20-12-9-13-24(6-2,16-20)17-21(25)15-22-18(3)10-8-11-19(22)4/h8,10-11,20H,5-7,9,12-17H2,1-4H3/q+1
InChIKeyLBYGYWIYESJJPV-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.01
Rot. Bonds9

About butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate

butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate (PubChem CID 157113408) has the molecular formula C23H36NO3+ and a molecular weight of 374.55 g/mol. Its IUPAC name is butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate
PubChem CID157113408
Molecular FormulaC23H36NO3+
Molecular Weight374.55 g/mol
Exact Mass374.27
IUPAC Namebutyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate
SMILESCCCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1
InChIInChI=1S/C23H36NO3/c1-5-7-14-27-23(26)20-12-9-13-24(6-2,16-20)17-21(25)15-22-18(3)10-8-11-19(22)4/h8,10-11,20H,5-7,9,12-17H2,1-4H3/q+1
InChIKeyLBYGYWIYESJJPV-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate?
The IUPAC name of butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate (CID 157113408) is butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate.
What is the SMILES notation for butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate?
The canonical SMILES for butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate is CCCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1.
What is the InChIKey of butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate?
The InChIKey is LBYGYWIYESJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36NO3/c1-5-7-14-27-23(26)20-12-9-13-24(6-2,16-20)17-21(25)15-22-18(3)10-8-11-19(22)4/h8,10-11,20H,5-7,9,12-17H2,1-4H3/q+1.
What are the key properties of butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate?
butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate has a molecular weight of 374.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate is sourced from PubChem (CID 157113408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).