bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide

C20H44Br2F2N4O4 — CID 170721389

IUPACbis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide
SMILESCC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.CC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.[Br-].[Br-]
InChIInChI=1S/2C10H22FN2O2.2BrH/c2*1-8(2)9(12)10(14)15-6-5-13(3,4)7-11;;/h2*8-9H,5-7,12H2,1-4H3;2*1H/q2*+1;;/p-2/t2*9-;;/m00../s1
InChIKeyJFBPIOJDHDNTLI-CTKSFPOUSA-L
MW602.40 g/mol
LogP-4.96
Rot. Bonds12

About bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide

bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide (PubChem CID 170721389) has the molecular formula C20H44Br2F2N4O4 and a molecular weight of 602.40 g/mol. Its IUPAC name is bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide.

Molecular Properties

Compound Namebis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide
PubChem CID170721389
Molecular FormulaC20H44Br2F2N4O4
Molecular Weight602.40 g/mol
Exact Mass600.17
IUPAC Namebis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide
SMILESCC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.CC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.[Br-].[Br-]
InChIInChI=1S/2C10H22FN2O2.2BrH/c2*1-8(2)9(12)10(14)15-6-5-13(3,4)7-11;;/h2*8-9H,5-7,12H2,1-4H3;2*1H/q2*+1;;/p-2/t2*9-;;/m00../s1
InChIKeyJFBPIOJDHDNTLI-CTKSFPOUSA-L
XLogP-4.96
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.40
LogP ≤ 5-4.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide?
The IUPAC name of bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide (CID 170721389) is bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide.
What is the SMILES notation for bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide?
The canonical SMILES for bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide is CC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.CC(C)[C@H](N)C(=O)OCC[N+](C)(C)CF.[Br-].[Br-].
What is the InChIKey of bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide?
The InChIKey is JFBPIOJDHDNTLI-CTKSFPOUSA-L. The full InChI is InChI=1S/2C10H22FN2O2.2BrH/c2*1-8(2)9(12)10(14)15-6-5-13(3,4)7-11;;/h2*8-9H,5-7,12H2,1-4H3;2*1H/q2*+1;;/p-2/t2*9-;;/m00../s1.
What are the key properties of bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide?
bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide has a molecular weight of 602.40 g/mol, XLogP of -4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide is sourced from PubChem (CID 170721389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).