[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate

C28H30B2F3N3O8 — CID 11093307

IUPAC[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O[10B](O)c1ccccc1/C=N/Oc1cc(O/[15N]=C/c2ccccc2[10B](O)O)ccc1C[NH+]1CCCCC1
InChIInChI=1S/C26H29B2N3O6.C2HF3O2/c32-27(33)24-10-4-2-8-20(24)17-29-36-23-13-12-22(19-31-14-6-1-7-15-31)26(16-23)37-30-18-21-9-3-5-11-25(21)28(34)35;3-2(4,5)1(6)7/h2-5,8-13,16-18,32-35H,1,6-7,14-15,19H2;(H,6,7)/b29-17+,30-18+;/i27-1,28-1,29+1;
InChIKeyWBYQRYUHZYHEDP-GSNRMSGFSA-N
MW614.57 g/mol
LogP-1.26
Rot. Bonds10

About [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate

[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate (PubChem CID 11093307) has the molecular formula C28H30B2F3N3O8 and a molecular weight of 614.57 g/mol. Its IUPAC name is [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate
PubChem CID11093307
Molecular FormulaC28H30B2F3N3O8
Molecular Weight614.57 g/mol
Exact Mass614.22
IUPAC Name[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O[10B](O)c1ccccc1/C=N/Oc1cc(O/[15N]=C/c2ccccc2[10B](O)O)ccc1C[NH+]1CCCCC1
InChIInChI=1S/C26H29B2N3O6.C2HF3O2/c32-27(33)24-10-4-2-8-20(24)17-29-36-23-13-12-22(19-31-14-6-1-7-15-31)26(16-23)37-30-18-21-9-3-5-11-25(21)28(34)35;3-2(4,5)1(6)7/h2-5,8-13,16-18,32-35H,1,6-7,14-15,19H2;(H,6,7)/b29-17+,30-18+;/i27-1,28-1,29+1;
InChIKeyWBYQRYUHZYHEDP-GSNRMSGFSA-N
XLogP-1.26
TPSA168.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.57
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate?
The IUPAC name of [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate (CID 11093307) is [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O[10B](O)c1ccccc1/C=N/Oc1cc(O/[15N]=C/c2ccccc2[10B](O)O)ccc1C[NH+]1CCCCC1.
What is the InChIKey of [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate?
The InChIKey is WBYQRYUHZYHEDP-GSNRMSGFSA-N. The full InChI is InChI=1S/C26H29B2N3O6.C2HF3O2/c32-27(33)24-10-4-2-8-20(24)17-29-36-23-13-12-22(19-31-14-6-1-7-15-31)26(16-23)37-30-18-21-9-3-5-11-25(21)28(34)35;3-2(4,5)1(6)7/h2-5,8-13,16-18,32-35H,1,6-7,14-15,19H2;(H,6,7)/b29-17+,30-18+;/i27-1,28-1,29+1;.
What are the key properties of [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate?
[2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate has a molecular weight of 614.57 g/mol, XLogP of -1.26, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[3-[(E)-(2-(10B)boronophenyl)methylideneamino]oxy-4-(piperidin-1-ium-1-ylmethyl)phenoxy]iminomethyl]phenyl](10B)boronic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 11093307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).