dimethyl-[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)

C30H39F6N3O6 — CID 87331386

IUPACdimethyl-[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)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH+](C)C)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H37N3O2.2C2HF3O2/c1-6-22(30)15-11-8-12-16-23(28-25(31)26(2,3)29(4)5)24-19-21(17-18-27-24)20-13-9-7-10-14-20;2*3-2(4,5)1(6)7/h7,9-10,13-14,17-19,23H,6,8,11-12,15-16H2,1-5H3,(H,28,31);2*(H,6,7)/t23-;;/m0../s1
InChIKeyZXZLOLTYVLJXCE-IFUPQEAVSA-N
MW651.65 g/mol
LogP1.77
Rot. Bonds12

About dimethyl-[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)

dimethyl-[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 87331386) has the molecular formula C30H39F6N3O6 and a molecular weight of 651.65 g/mol. Its IUPAC name is dimethyl-[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 Namedimethyl-[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 CID87331386
Molecular FormulaC30H39F6N3O6
Molecular Weight651.65 g/mol
Exact Mass651.27
IUPAC Namedimethyl-[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)
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(C)(C)[NH+](C)C)c1cc(-c2ccccc2)cc[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H37N3O2.2C2HF3O2/c1-6-22(30)15-11-8-12-16-23(28-25(31)26(2,3)29(4)5)24-19-21(17-18-27-24)20-13-9-7-10-14-20;2*3-2(4,5)1(6)7/h7,9-10,13-14,17-19,23H,6,8,11-12,15-16H2,1-5H3,(H,28,31);2*(H,6,7)/t23-;;/m0../s1
InChIKeyZXZLOLTYVLJXCE-IFUPQEAVSA-N
XLogP1.77
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.65
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[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 dimethyl-[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 87331386) is dimethyl-[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 dimethyl-[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 dimethyl-[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)[NH+](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 dimethyl-[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 ZXZLOLTYVLJXCE-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H37N3O2.2C2HF3O2/c1-6-22(30)15-11-8-12-16-23(28-25(31)26(2,3)29(4)5)24-19-21(17-18-27-24)20-13-9-7-10-14-20;2*3-2(4,5)1(6)7/h7,9-10,13-14,17-19,23H,6,8,11-12,15-16H2,1-5H3,(H,28,31);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of dimethyl-[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)?
dimethyl-[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 651.65 g/mol, XLogP of 1.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[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 87331386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).