[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C32H35B2FN4O6+2 — CID 90429018

IUPAC[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C32H33B2FN4O6/c1-22(2)31(40)36-12-5-13-37-32(41)27-16-25(19-39(21-27)20-26-17-28(35)8-9-30(26)34(44)45)23-10-14-38(15-11-23)18-24-6-3-4-7-29(24)33(42)43/h3-4,6-11,14-17,19,21,42-45H,1,5,12-13,18,20H2,2H3/p+2
InChIKeyYWLSNMZLKKLFCF-UHFFFAOYSA-P
MW612.28 g/mol
LogP-0.66
Rot. Bonds13

About [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 90429018) has the molecular formula C32H35B2FN4O6+2 and a molecular weight of 612.28 g/mol. Its IUPAC name is [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID90429018
Molecular FormulaC32H35B2FN4O6+2
Molecular Weight612.28 g/mol
Exact Mass612.27
IUPAC Name[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C32H33B2FN4O6/c1-22(2)31(40)36-12-5-13-37-32(41)27-16-25(19-39(21-27)20-26-17-28(35)8-9-30(26)34(44)45)23-10-14-38(15-11-23)18-24-6-3-4-7-29(24)33(42)43/h3-4,6-11,14-17,19,21,42-45H,1,5,12-13,18,20H2,2H3/p+2
InChIKeyYWLSNMZLKKLFCF-UHFFFAOYSA-P
XLogP-0.66
TPSA146.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.28
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 90429018) is [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)c[n+](Cc2cc(F)ccc2B(O)O)c1.
What is the InChIKey of [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is YWLSNMZLKKLFCF-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H33B2FN4O6/c1-22(2)31(40)36-12-5-13-37-32(41)27-16-25(19-39(21-27)20-26-17-28(35)8-9-30(26)34(44)45)23-10-14-38(15-11-23)18-24-6-3-4-7-29(24)33(42)43/h3-4,6-11,14-17,19,21,42-45H,1,5,12-13,18,20H2,2H3/p+2.
What are the key properties of [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 612.28 g/mol, XLogP of -0.66, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 90429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).