N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C27H28F6N4O6 — CID 87331853

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cc[nH+]cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26N4O2.2C2HF3O2/c1-17(28)8-4-2-7-11-20(27-23(29)19-12-14-24-15-13-19)22-25-16-21(26-22)18-9-5-3-6-10-18;2*3-2(4,5)1(6)7/h3,5-6,9-10,12-16,20H,2,4,7-8,11H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)/t20-;;/m0../s1
InChIKeyZGGSNVGKVWBRRD-FJSYBICCSA-N
MW618.53 g/mol
LogP0.71
Rot. Bonds10

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331853) has the molecular formula C27H28F6N4O6 and a molecular weight of 618.53 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331853
Molecular FormulaC27H28F6N4O6
Molecular Weight618.53 g/mol
Exact Mass618.19
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cc[nH+]cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H26N4O2.2C2HF3O2/c1-17(28)8-4-2-7-11-20(27-23(29)19-12-14-24-15-13-19)22-25-16-21(26-22)18-9-5-3-6-10-18;2*3-2(4,5)1(6)7/h3,5-6,9-10,12-16,20H,2,4,7-8,11H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)/t20-;;/m0../s1
InChIKeyZGGSNVGKVWBRRD-FJSYBICCSA-N
XLogP0.71
TPSA169.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.53
LogP ≤ 50.71
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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331853) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)c1cc[nH+]cc1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is ZGGSNVGKVWBRRD-FJSYBICCSA-N. The full InChI is InChI=1S/C23H26N4O2.2C2HF3O2/c1-17(28)8-4-2-7-11-20(27-23(29)19-12-14-24-15-13-19)22-25-16-21(26-22)18-9-5-3-6-10-18;2*3-2(4,5)1(6)7/h3,5-6,9-10,12-16,20H,2,4,7-8,11H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)/t20-;;/m0../s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 618.53 g/mol, XLogP of 0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]pyridin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).