N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

C32H38F6N6O6 — CID 87331948

IUPACN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)C1=NC=C(c2ccc3nccnc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H36N6O2.2C2HF3O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22;2*3-2(4,5)1(6)7/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36);2*(H,6,7)/t23-;;/m0../s1
InChIKeyAGOFSJAIAUJBGI-IFUPQEAVSA-N
MW716.68 g/mol
LogP-0.02
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331948) has the molecular formula C32H38F6N6O6 and a molecular weight of 716.68 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331948
Molecular FormulaC32H38F6N6O6
Molecular Weight716.68 g/mol
Exact Mass716.28
IUPAC NameN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)C1=NC=C(c2ccc3nccnc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H36N6O2.2C2HF3O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22;2*3-2(4,5)1(6)7/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36);2*(H,6,7)/t23-;;/m0../s1
InChIKeyAGOFSJAIAUJBGI-IFUPQEAVSA-N
XLogP-0.02
TPSA185.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.68
LogP ≤ 5-0.02
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 N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331948) is N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)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 N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is AGOFSJAIAUJBGI-IFUPQEAVSA-N. The full InChI is InChI=1S/C28H36N6O2.2C2HF3O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22;2*3-2(4,5)1(6)7/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 716.68 g/mol, XLogP of -0.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).