1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C29H34F6N6O6 — CID 87331877

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-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[nH]c(-c2ccc3nccnc3c2)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N6O2.2C2HF3O2/c1-3-19(32)7-5-4-6-8-21(30-25(33)18-15-31(2)16-18)24-28-14-23(29-24)17-9-10-20-22(13-17)27-12-11-26-20;2*3-2(4,5)1(6)7/h9-14,18,21H,3-8,15-16H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1
InChIKeyAVNKJOZIFYAHJI-FGJQBABTSA-N
MW676.62 g/mol
LogP0.27
Rot. Bonds11

About 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331877) 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-6-yl-1H-imidazol-3-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-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331877
Molecular FormulaC29H34F6N6O6
Molecular Weight676.62 g/mol
Exact Mass676.24
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-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[nH]c(-c2ccc3nccnc3c2)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N6O2.2C2HF3O2/c1-3-19(32)7-5-4-6-8-21(30-25(33)18-15-31(2)16-18)24-28-14-23(29-24)17-9-10-20-22(13-17)27-12-11-26-20;2*3-2(4,5)1(6)7/h9-14,18,21H,3-8,15-16H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1
InChIKeyAVNKJOZIFYAHJI-FGJQBABTSA-N
XLogP0.27
TPSA186.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.62
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-6-yl-1H-imidazol-3-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-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331877) is 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-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-6-yl-1H-imidazol-3-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-6-yl-1H-imidazol-3-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[nH]c(-c2ccc3nccnc3c2)c[nH+]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-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is AVNKJOZIFYAHJI-FGJQBABTSA-N. The full InChI is InChI=1S/C25H32N6O2.2C2HF3O2/c1-3-19(32)7-5-4-6-8-21(30-25(33)18-15-31(2)16-18)24-28-14-23(29-24)17-9-10-20-22(13-17)27-12-11-26-20;2*3-2(4,5)1(6)7/h9-14,18,21H,3-8,15-16H2,1-2H3,(H,28,29)(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-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?
1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-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 0.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-3-ium-2-yl)nonyl]azetidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).