N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C33H41F6N5O7 — CID 87332186

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

N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332186) has the molecular formula C33H41F6N5O7 and a molecular weight of 733.71 g/mol. Its IUPAC name is N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332186
• Molecular Formula: C33H41F6N5O7
• Molecular Weight: 733.71 g/mol
• Exact Mass: 733.29
• IUPAC Name: N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CON(C)C(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H39N5O3.2C2HF3O2/c1-33-17-15-22(16-18-33)29(36)32-25(11-5-4-6-12-27(35)34(2)37-3)28-30-20-26(31-28)24-14-13-21-9-7-8-10-23(21)19-24;2*3-2(4,5)1(6)7/h7-10,13-14,19-20,22,25H,4-6,11-12,15-18H2,1-3H3,(H,30,31)(H,32,36);2*(H,6,7)/t25-;;/m0../s1
• InChIKey: YXLNGZMEVDANKD-WLOLSGMKSA-N
• XLogP: 0.09
• TPSA: 172.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.71
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87332186) is N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CON(C)C(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)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 N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is YXLNGZMEVDANKD-WLOLSGMKSA-N. The full InChI is InChI=1S/C29H39N5O3.2C2HF3O2/c1-33-17-15-22(16-18-33)29(36)32-25(11-5-4-6-12-27(35)34(2)37-3)28-30-20-26(31-28)24-14-13-21-9-7-8-10-23(21)19-24;2*3-2(4,5)1(6)7/h7-10,13-14,19-20,22,25H,4-6,11-12,15-18H2,1-3H3,(H,30,31)(H,32,36);2*(H,6,7)/t25-;;/m0../s1.

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

N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 733.71 g/mol, XLogP of 0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).