6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C38H41F6N5O7 — CID 87331422

About 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331422) has the molecular formula C38H41F6N5O7 and a molecular weight of 793.76 g/mol. Its IUPAC name is 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331422
• Molecular Formula: C38H41F6N5O7
• Molecular Weight: 793.76 g/mol
• Exact Mass: 793.29
• IUPAC Name: 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)c1cc2c([nH]c1=O)CC[NH+](Cc1ccccc1)C2)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C34H39N5O3.2C2HF3O2/c1-2-27(40)16-10-5-11-17-30(32-35-21-31(36-32)25-14-8-4-9-15-25)38-34(42)28-20-26-23-39(19-18-29(26)37-33(28)41)22-24-12-6-3-7-13-24;2*3-2(4,5)1(6)7/h3-4,6-9,12-15,20-21,30H,2,5,10-11,16-19,22-23H2,1H3,(H,35,36)(H,37,41)(H,38,42);2*(H,6,7)/t30-;;/m0../s1
• InChIKey: WTEIRESOEKVXIP-ARIINYJRSA-N
• XLogP: 1.12
• TPSA: 192.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
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 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331422) is 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)c1cc2c([nH]c1=O)CC[NH+](Cc1ccccc1)C2)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is WTEIRESOEKVXIP-ARIINYJRSA-N. The full InChI is InChI=1S/C34H39N5O3.2C2HF3O2/c1-2-27(40)16-10-5-11-17-30(32-35-21-31(36-32)25-14-8-4-9-15-25)38-34(42)28-20-26-23-39(19-18-29(26)37-33(28)41)22-24-12-6-3-7-13-24;2*3-2(4,5)1(6)7/h3-4,6-9,12-15,20-21,30H,2,5,10-11,16-19,22-23H2,1H3,(H,35,36)(H,37,41)(H,38,42);2*(H,6,7)/t30-;;/m0../s1.

What are the key properties of 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 793.76 g/mol, XLogP of 1.12, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-oxo-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-6-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).