1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

C28H37F3N2O4S — CID 67268530

IUPAC1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36N2O2S.C2HF3O2/c1-3-23(29)12-8-5-9-13-24(27-26(30)21-14-16-28(2)17-15-21)25-18-22(19-31-25)20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4,6-7,10-11,18-19,21,24H,3,5,8-9,12-17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyPGOKVPKKEYALLZ-UHFFFAOYSA-N
MW554.68 g/mol
LogP3.73
Rot. Bonds11

About 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 67268530) has the molecular formula C28H37F3N2O4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID67268530
Molecular FormulaC28H37F3N2O4S
Molecular Weight554.68 g/mol
Exact Mass554.24
IUPAC Name1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36N2O2S.C2HF3O2/c1-3-23(29)12-8-5-9-13-24(27-26(30)21-14-16-28(2)17-15-21)25-18-22(19-31-25)20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4,6-7,10-11,18-19,21,24H,3,5,8-9,12-17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyPGOKVPKKEYALLZ-UHFFFAOYSA-N
XLogP3.73
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (CID 67268530) is 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is CCC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)c1cc(-c2ccccc2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is PGOKVPKKEYALLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S.C2HF3O2/c1-3-23(29)12-8-5-9-13-24(27-26(30)21-14-16-28(2)17-15-21)25-18-22(19-31-25)20-10-6-4-7-11-20;3-2(4,5)1(6)7/h4,6-7,10-11,18-19,21,24H,3,5,8-9,12-17H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 554.68 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[7-oxo-1-(4-phenylthiophen-2-yl)nonyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).