[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C33H37B2FN4O5+2 — CID 59775391

IUPAC[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=C)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C33H36B2FN4O5/c1-23(2)24(3)37-13-6-14-38-33(41)29-17-27(20-40(22-29)21-28-18-30(36)9-10-32(28)35(44)45)25-11-15-39(16-12-25)19-26-7-4-5-8-31(26)34(42)43/h4-5,7-12,15-18,20,22,37,42-45H,1,3,6,13-14,19,21H2,2H3/q+1/p+1
InChIKeyAFHPYTFUORIPRV-UHFFFAOYSA-O
MW610.30 g/mol
LogP0.32
Rot. Bonds14

About [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 59775391) has the molecular formula C33H37B2FN4O5+2 and a molecular weight of 610.30 g/mol. Its IUPAC name is [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID59775391
Molecular FormulaC33H37B2FN4O5+2
Molecular Weight610.30 g/mol
Exact Mass610.29
IUPAC Name[2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=C)NCCCNC(=O)c1cc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)c[n+](Cc2cc(F)ccc2B(O)O)c1
InChIInChI=1S/C33H36B2FN4O5/c1-23(2)24(3)37-13-6-14-38-33(41)29-17-27(20-40(22-29)21-28-18-30(36)9-10-32(28)35(44)45)25-11-15-39(16-12-25)19-26-7-4-5-8-31(26)34(42)43/h4-5,7-12,15-18,20,22,37,42-45H,1,3,6,13-14,19,21H2,2H3/q+1/p+1
InChIKeyAFHPYTFUORIPRV-UHFFFAOYSA-O
XLogP0.32
TPSA129.81 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.30
LogP ≤ 50.32
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': 'polyene', '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-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 59775391) is [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is C=C(C)C(=C)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is AFHPYTFUORIPRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36B2FN4O5/c1-23(2)24(3)37-13-6-14-38-33(41)29-17-27(20-40(22-29)21-28-18-30(36)9-10-32(28)35(44)45)25-11-15-39(16-12-25)19-26-7-4-5-8-31(26)34(42)43/h4-5,7-12,15-18,20,22,37,42-45H,1,3,6,13-14,19,21H2,2H3/q+1/p+1.
What are the key properties of [2-[[4-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 610.30 g/mol, XLogP of 0.32, 14 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-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 59775391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).