4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate)

C31H36F6N4O7 — CID 87331390

About 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate)

4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331390) has the molecular formula C31H36F6N4O7 and a molecular weight of 690.64 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331390
• Molecular Formula: C31H36F6N4O7
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.25
• IUPAC Name: 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)CCO1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H34N4O3.2C2HF3O2/c1-19(32)8-4-3-5-11-23(30-27(33)25-18-31(2)14-15-34-25)26-28-17-24(29-26)22-13-12-20-9-6-7-10-21(20)16-22;2*3-2(4,5)1(6)7/h6-7,9-10,12-13,16-17,23,25H,3-5,8,11,14-15,18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-,25?;;/m0../s1
• InChIKey: NGUCZDCVBBZLCF-LXTUAOQPSA-N
• XLogP: -0.35
• TPSA: 169.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	-0.35
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 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331390) is 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)CCO1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is NGUCZDCVBBZLCF-LXTUAOQPSA-N. The full InChI is InChI=1S/C27H34N4O3.2C2HF3O2/c1-19(32)8-4-3-5-11-23(30-27(33)25-18-31(2)14-15-34-25)26-28-17-24(29-26)22-13-12-20-9-6-7-10-21(20)16-22;2*3-2(4,5)1(6)7/h6-7,9-10,12-13,16-17,23,25H,3-5,8,11,14-15,18H2,1-2H3,(H,28,29)(H,30,33);2*(H,6,7)/t23-,25?;;/m0../s1.

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

4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 690.64 g/mol, XLogP of -0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).