butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium

C21H35N2O+ — CID 155693323

IUPACbutyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium
SMILESCCCC[N+](C)(CC)C1CCCN(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C21H35N2O/c1-7-9-13-23(6,8-2)19-11-10-12-22(21(19)24)20-17(4)14-16(3)15-18(20)5/h14-15,19H,7-13H2,1-6H3/q+1
InChIKeyXJHVYSXJKYETEB-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.37
Rot. Bonds6

About butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium

butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium (PubChem CID 155693323) has the molecular formula C21H35N2O+ and a molecular weight of 331.52 g/mol. Its IUPAC name is butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Namebutyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium
PubChem CID155693323
Molecular FormulaC21H35N2O+
Molecular Weight331.52 g/mol
Exact Mass331.27
IUPAC Namebutyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium
SMILESCCCC[N+](C)(CC)C1CCCN(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C21H35N2O/c1-7-9-13-23(6,8-2)19-11-10-12-22(21(19)24)20-17(4)14-16(3)15-18(20)5/h14-15,19H,7-13H2,1-6H3/q+1
InChIKeyXJHVYSXJKYETEB-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
CID 155693222
ethyl-[1-(4-fluoro-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-dimethylazanium;yttrium
CID 158394261
1-(2-chloro-4,6-dimethylphenyl)-3-hydroxypiperidin-2-one
CID 117014121
1-(2,4,6-trimethylphenyl)piperidine-2,3-dione
CID 117013765
[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
CID 155692435
1-(4-methoxy-2,6-dimethylphenyl)-3-methylpiperidin-2-one;yttrium
CID 158558111
1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
CID 158950032
6-(2-aminoethyl)-3-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one
CID 117011006
3-(hydroxymethyl)-N-[(3R)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]azetidine-1-carboxamide
CID 124622078
1-[2-imino-1-(2,4,6-trimethylphenyl)piperidin-3-yl]-N-methyl-2-thiophen-2-ylpentan-1-amine
CID 142248738
(3S)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 124863883
(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 99829682

Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium?
The IUPAC name of butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium (CID 155693323) is butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium.
What is the SMILES notation for butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium?
The canonical SMILES for butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium is CCCC[N+](C)(CC)C1CCCN(c2c(C)cc(C)cc2C)C1=O.
What is the InChIKey of butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium?
The InChIKey is XJHVYSXJKYETEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O/c1-7-9-13-23(6,8-2)19-11-10-12-22(21(19)24)20-17(4)14-16(3)15-18(20)5/h14-15,19H,7-13H2,1-6H3/q+1.
What are the key properties of butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium?
butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium has a molecular weight of 331.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium is sourced from PubChem (CID 155693323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).