N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)

C32H32F6N4O6 — CID 87331657

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1ccc2c[nH+]ccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30N4O2.2C2HF3O2/c1-2-24(33)11-7-4-8-12-25(27-30-19-26(31-27)20-9-5-3-6-10-20)32-28(34)22-13-14-23-18-29-16-15-21(23)17-22;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-19,25H,2,4,7-8,11-12H2,1H3,(H,30,31)(H,32,34);2*(H,6,7)/t25-;;/m0../s1
InChIKeyBZUBKXFHJRURSL-WLOLSGMKSA-N
MW682.62 g/mol
LogP2.25
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331657) has the molecular formula C32H32F6N4O6 and a molecular weight of 682.62 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331657
Molecular FormulaC32H32F6N4O6
Molecular Weight682.62 g/mol
Exact Mass682.22
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1ccc2c[nH+]ccc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30N4O2.2C2HF3O2/c1-2-24(33)11-7-4-8-12-25(27-30-19-26(31-27)20-9-5-3-6-10-20)32-28(34)22-13-14-23-18-29-16-15-21(23)17-22;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-19,25H,2,4,7-8,11-12H2,1H3,(H,30,31)(H,32,34);2*(H,6,7)/t25-;;/m0../s1
InChIKeyBZUBKXFHJRURSL-WLOLSGMKSA-N
XLogP2.25
TPSA169.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.62
LogP ≤ 52.25
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)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331657) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-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)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)c1ccc2c[nH+]ccc2c1)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)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is BZUBKXFHJRURSL-WLOLSGMKSA-N. The full InChI is InChI=1S/C28H30N4O2.2C2HF3O2/c1-2-24(33)11-7-4-8-12-25(27-30-19-26(31-27)20-9-5-3-6-10-20)32-28(34)22-13-14-23-18-29-16-15-21(23)17-22;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-19,25H,2,4,7-8,11-12H2,1H3,(H,30,31)(H,32,34);2*(H,6,7)/t25-;;/m0../s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 682.62 g/mol, XLogP of 2.25, 11 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)nonyl]isoquinolin-2-ium-6-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).