N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)

C28H35ClF6N4O7 — CID 87332012

About N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332012) has the molecular formula C28H35ClF6N4O7 and a molecular weight of 689.05 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332012
• Molecular Formula: C28H35ClF6N4O7
• Molecular Weight: 689.05 g/mol
• Exact Mass: 688.21
• IUPAC Name: N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C(C)[NH+]1CCOCC1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H33ClN4O3.2C2HF3O2/c1-17(30)7-4-3-5-10-21(28-24(31)18(2)29-11-13-32-14-12-29)23-26-16-22(27-23)19-8-6-9-20(25)15-19;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)/t18?,21-;;/m0../s1
• InChIKey: AINARFIIHNRNEC-LPPOUWJRSA-N
• XLogP: -0.46
• TPSA: 169.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.05
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate) (CID 87332012) is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C(C)[NH+]1CCOCC1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is AINARFIIHNRNEC-LPPOUWJRSA-N. The full InChI is InChI=1S/C24H33ClN4O3.2C2HF3O2/c1-17(30)7-4-3-5-10-21(28-24(31)18(2)29-11-13-32-14-12-29)23-26-16-22(27-23)19-8-6-9-20(25)15-19;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)/t18?,21-;;/m0../s1.

What are the key properties of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 689.05 g/mol, XLogP of -0.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-2-morpholin-4-ium-4-ylpropanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).