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

C31H38F6N6O7 — CID 87332077

IUPAC3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CC(OC)C1)C1=NC=C(c2ccc3nccnc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36N6O3.2C2HF3O2/c1-3-20(34)7-5-4-6-8-23(31-26(35)11-14-33-17-21(18-33)36-2)27-30-16-25(32-27)19-9-10-22-24(15-19)29-13-12-28-22;2*3-2(4,5)1(6)7/h9-10,12-13,15-16,21,23H,3-8,11,14,17-18H2,1-2H3,(H,30,32)(H,31,35);2*(H,6,7)/t23-;;/m0../s1
InChIKeyUPJFBZPHUMDNBO-IFUPQEAVSA-N
MW720.67 g/mol
LogP-0.78
Rot. Bonds14

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

3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332077) has the molecular formula C31H38F6N6O7 and a molecular weight of 720.67 g/mol. Its IUPAC name is 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)
PubChem CID87332077
Molecular FormulaC31H38F6N6O7
Molecular Weight720.67 g/mol
Exact Mass720.27
IUPAC Name3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CC(OC)C1)C1=NC=C(c2ccc3nccnc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36N6O3.2C2HF3O2/c1-3-20(34)7-5-4-6-8-23(31-26(35)11-14-33-17-21(18-33)36-2)27-30-16-25(32-27)19-9-10-22-24(15-19)29-13-12-28-22;2*3-2(4,5)1(6)7/h9-10,12-13,15-16,21,23H,3-8,11,14,17-18H2,1-2H3,(H,30,32)(H,31,35);2*(H,6,7)/t23-;;/m0../s1
InChIKeyUPJFBZPHUMDNBO-IFUPQEAVSA-N
XLogP-0.78
TPSA194.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.67
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) (CID 87332077) is 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)CC[NH+]1CC(OC)C1)C1=NC=C(c2ccc3nccnc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is UPJFBZPHUMDNBO-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H36N6O3.2C2HF3O2/c1-3-20(34)7-5-4-6-8-23(31-26(35)11-14-33-17-21(18-33)36-2)27-30-16-25(32-27)19-9-10-22-24(15-19)29-13-12-28-22;2*3-2(4,5)1(6)7/h9-10,12-13,15-16,21,23H,3-8,11,14,17-18H2,1-2H3,(H,30,32)(H,31,35);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate)?
3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 720.67 g/mol, XLogP of -0.78, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyazetidin-1-ium-1-yl)-N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]propanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).