3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium

C28H37F3N2O3 — CID 159614103

IUPAC3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
SMILESCc1cccc(C)c1N1CCCC([N+]2(Cc3ccccc3)CCCCCC2)C1=O.[O-][OH+][CH-]C(F)(F)F
InChIInChI=1S/C26H35N2O.C2H2F3O2/c1-21-12-10-13-22(2)25(21)27-17-11-16-24(26(27)29)28(18-8-3-4-9-19-28)20-23-14-6-5-7-15-23;3-2(4,5)1-7-6/h5-7,10,12-15,24H,3-4,8-9,11,16-20H2,1-2H3;1,7H/q+1;-1
InChIKeyRRPNJGGWNYNFAY-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.47
Rot. Bonds5

About 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium

3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium (PubChem CID 159614103) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium.

Molecular Properties

Compound Name3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
PubChem CID159614103
Molecular FormulaC28H37F3N2O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
SMILESCc1cccc(C)c1N1CCCC([N+]2(Cc3ccccc3)CCCCCC2)C1=O.[O-][OH+][CH-]C(F)(F)F
InChIInChI=1S/C26H35N2O.C2H2F3O2/c1-21-12-10-13-22(2)25(21)27-17-11-16-24(26(27)29)28(18-8-3-4-9-19-28)20-23-14-6-5-7-15-23;3-2(4,5)1-7-6/h5-7,10,12-15,24H,3-4,8-9,11,16-20H2,1-2H3;1,7H/q+1;-1
InChIKeyRRPNJGGWNYNFAY-UHFFFAOYSA-N
XLogP5.47
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
CID 158950032
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
CID 159339511
1-(2-ethyl-6-methylphenyl)-3-hydroxypiperidin-2-one
CID 117014103
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
CID 155692823
1-(2-ethyl-6-methylphenyl)-3-methyl-1,4-diazocan-2-one
CID 117016262
[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
CID 155692435
3-(2,6-dimethylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011618
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342
3-methyl-1-(3-methylphenyl)piperidin-2-one
CID 21249686

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium?
The IUPAC name of 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium (CID 159614103) is 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium.
What is the SMILES notation for 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium?
The canonical SMILES for 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium is Cc1cccc(C)c1N1CCCC([N+]2(Cc3ccccc3)CCCCCC2)C1=O.[O-][OH+][CH-]C(F)(F)F.
What is the InChIKey of 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium?
The InChIKey is RRPNJGGWNYNFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2O.C2H2F3O2/c1-21-12-10-13-22(2)25(21)27-17-11-16-24(26(27)29)28(18-8-3-4-9-19-28)20-23-14-6-5-7-15-23;3-2(4,5)1-7-6/h5-7,10,12-15,24H,3-4,8-9,11,16-20H2,1-2H3;1,7H/q+1;-1.
What are the key properties of 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium?
3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium has a molecular weight of 506.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium is sourced from PubChem (CID 159614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).