N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

C33H39F6N5O6 — CID 87332160

About N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332160) has the molecular formula C33H39F6N5O6 and a molecular weight of 715.69 g/mol. Its IUPAC name is N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332160
• Molecular Formula: C33H39F6N5O6
• Molecular Weight: 715.69 g/mol
• Exact Mass: 715.28
• IUPAC Name: N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H37N5O2.2C2HF3O2/c1-30-26(35)10-4-2-3-9-24(33-28(36)29-13-16-34(17-14-29)18-15-29)27-31-20-25(32-27)23-12-11-21-7-5-6-8-22(21)19-23;2*3-2(4,5)1(6)7/h5-8,11-12,19-20,24H,2-4,9-10,13-18H2,1H3,(H,30,35)(H,31,32)(H,33,36);2*(H,6,7)/t24-;;/m0../s1
• InChIKey: GCXMCEPTLLEBHA-ASMAMLKCSA-N
• XLogP: -0.04
• TPSA: 171.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.69
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87332160) is N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is CNC(=O)CCCCC[C@H](NC(=O)C12CC[NH+](CC1)CC2)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-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is GCXMCEPTLLEBHA-ASMAMLKCSA-N. The full InChI is InChI=1S/C29H37N5O2.2C2HF3O2/c1-30-26(35)10-4-2-3-9-24(33-28(36)29-13-16-34(17-14-29)18-15-29)27-31-20-25(32-27)23-12-11-21-7-5-6-8-22(21)19-23;2*3-2(4,5)1(6)7/h5-8,11-12,19-20,24H,2-4,9-10,13-18H2,1H3,(H,30,35)(H,31,32)(H,33,36);2*(H,6,7)/t24-;;/m0../s1.

What are the key properties of N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 715.69 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).