dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

C30H40F6N4O6 — CID 141255021

About dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 141255021) has the molecular formula C30H40F6N4O6 and a molecular weight of 666.66 g/mol. Its IUPAC name is dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 141255021
• Molecular Formula: C30H40F6N4O6
• Molecular Weight: 666.66 g/mol
• Exact Mass: 666.29
• IUPAC Name: dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH2+]N(C)C)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H38N4O2.2C2HF3O2/c1-6-22(31)15-11-8-12-16-23(28-25(32)26(2,3)29-30(4)5)24-19-21(17-18-27-24)20-13-9-7-10-14-20;2*3-2(4,5)1(6)7/h7,9-10,13-14,17-19,23,29H,6,8,11-12,15-16H2,1-5H3,(H,28,32);2*(H,6,7)/t23-;;/m0../s1
• InChIKey: NPKXFMCQSMBMBC-IFUPQEAVSA-N
• XLogP: 1.67
• TPSA: 160.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (CID 141255021) is dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH2+]N(C)C)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is NPKXFMCQSMBMBC-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H38N4O2.2C2HF3O2/c1-6-22(31)15-11-8-12-16-23(28-25(32)26(2,3)29-30(4)5)24-19-21(17-18-27-24)20-13-9-7-10-14-20;2*3-2(4,5)1(6)7/h7,9-10,13-14,17-19,23,29H,6,8,11-12,15-16H2,1-5H3,(H,28,32);2*(H,6,7)/t23-;;/m0../s1.

What are the key properties of dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?

dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 666.66 g/mol, XLogP of 1.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 141255021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).