diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)

C33H43F6N5O6 — CID 141254994

About diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)

diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 141254994) has the molecular formula C33H43F6N5O6 and a molecular weight of 719.72 g/mol. Its IUPAC name is diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 141254994
• Molecular Formula: C33H43F6N5O6
• Molecular Weight: 719.72 g/mol
• Exact Mass: 719.31
• IUPAC Name: diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CC[NH2+]N(CC)CC)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H41N5O2.2C2HF3O2/c1-4-25(35)14-8-7-9-15-26(32-28(36)18-19-31-34(5-2)6-3)29-30-21-27(33-29)24-17-16-22-12-10-11-13-23(22)20-24;2*3-2(4,5)1(6)7/h10-13,16-17,20-21,26,31H,4-9,14-15,18-19H2,1-3H3,(H,30,33)(H,32,36);2*(H,6,7)/t26-;;/m0../s1
• InChIKey: PIURFRFHUJBCCL-ROPHLPQBSA-N
• XLogP: 1.34
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.72
LogP ≤ 5	1.34
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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate) (CID 141254994) is diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)CC[NH2+]N(CC)CC)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 diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is PIURFRFHUJBCCL-ROPHLPQBSA-N. The full InChI is InChI=1S/C29H41N5O2.2C2HF3O2/c1-4-25(35)14-8-7-9-15-26(32-28(36)18-19-31-34(5-2)6-3)29-30-21-27(33-29)24-17-16-22-12-10-11-13-23(22)20-24;2*3-2(4,5)1(6)7/h10-13,16-17,20-21,26,31H,4-9,14-15,18-19H2,1-3H3,(H,30,33)(H,32,36);2*(H,6,7)/t26-;;/m0../s1.

What are the key properties of diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)?

diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 719.72 g/mol, XLogP of 1.34, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 141254994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).