1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C29H34F6N6O6 — CID 87331428

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)C1=NC=C(c2cnc3ccccc3n2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N6O2.2C2HF3O2/c1-3-18(32)9-5-4-6-12-21(30-25(33)17-15-31(2)16-17)24-27-14-23(29-24)22-13-26-19-10-7-8-11-20(19)28-22;2*3-2(4,5)1(6)7/h7-8,10-11,13-14,17,21H,3-6,9,12,15-16H2,1-2H3,(H,27,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1
InChIKeyUQCSUXHTVOUVQX-FGJQBABTSA-N
MW676.62 g/mol
LogP-0.94
Rot. Bonds11

About 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331428) has the molecular formula C29H34F6N6O6 and a molecular weight of 676.62 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331428
Molecular FormulaC29H34F6N6O6
Molecular Weight676.62 g/mol
Exact Mass676.24
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)C1=NC=C(c2cnc3ccccc3n2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N6O2.2C2HF3O2/c1-3-18(32)9-5-4-6-12-21(30-25(33)17-15-31(2)16-17)24-27-14-23(29-24)22-13-26-19-10-7-8-11-20(19)28-22;2*3-2(4,5)1(6)7/h7-8,10-11,13-14,17,21H,3-6,9,12,15-16H2,1-2H3,(H,27,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1
InChIKeyUQCSUXHTVOUVQX-FGJQBABTSA-N
XLogP-0.94
TPSA185.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.62
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331428) is 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)C1=NC=C(c2cnc3ccccc3n2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is UQCSUXHTVOUVQX-FGJQBABTSA-N. The full InChI is InChI=1S/C25H32N6O2.2C2HF3O2/c1-3-18(32)9-5-4-6-12-21(30-25(33)17-15-31(2)16-17)24-27-14-23(29-24)22-13-26-19-10-7-8-11-20(19)28-22;2*3-2(4,5)1(6)7/h7-8,10-11,13-14,17,21H,3-6,9,12,15-16H2,1-2H3,(H,27,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 676.62 g/mol, XLogP of -0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-1-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).