[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)

C23H34F6N4O5 — CID 138689168

IUPAC[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CCCC[C@H]([NH3+])c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;2*3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;2*(H,6,7)/t13?,14?,15?,16-,19?;;/m0../s1
InChIKeyHTVABDMOIUQJKC-OHEAZXOVSA-N
MW560.54 g/mol
LogP-0.27
Rot. Bonds7

About [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)

[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 138689168) has the molecular formula C23H34F6N4O5 and a molecular weight of 560.54 g/mol. Its IUPAC name is [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)
PubChem CID138689168
Molecular FormulaC23H34F6N4O5
Molecular Weight560.54 g/mol
Exact Mass560.24
IUPAC Name[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CCCC[C@H]([NH3+])c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;2*3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;2*(H,6,7)/t13?,14?,15?,16-,19?;;/m0../s1
InChIKeyHTVABDMOIUQJKC-OHEAZXOVSA-N
XLogP-0.27
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate) (CID 138689168) is [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate) is C[NH+](C)CCCC[C@H]([NH3+])c1nc(C23CC4CC(CC(C4)C2)C3)no1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is HTVABDMOIUQJKC-OHEAZXOVSA-N. The full InChI is InChI=1S/C19H32N4O.2C2HF3O2/c1-23(2)6-4-3-5-16(20)17-21-18(22-24-17)19-10-13-7-14(11-19)9-15(8-13)12-19;2*3-2(4,5)1(6)7/h13-16H,3-12,20H2,1-2H3;2*(H,6,7)/t13?,14?,15?,16-,19?;;/m0../s1.
What are the key properties of [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)?
[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 560.54 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-azaniumylpentyl]-dimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 138689168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).