4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

C26H28B2N2O4 — CID 139056879

IUPAC4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1.Cc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1
InChIInChI=1S/2C13H14BNO2/c2*1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h2*3-10H,1-2H3
InChIKeyVGMGIFTXOFGMJJ-UHFFFAOYSA-N
MW454.14 g/mol
LogP4.34
Rot. Bonds2

About 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (PubChem CID 139056879) has the molecular formula C26H28B2N2O4 and a molecular weight of 454.14 g/mol. Its IUPAC name is 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
PubChem CID139056879
Molecular FormulaC26H28B2N2O4
Molecular Weight454.14 g/mol
Exact Mass454.22
IUPAC Name4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1.Cc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1
InChIInChI=1S/2C13H14BNO2/c2*1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h2*3-10H,1-2H3
InChIKeyVGMGIFTXOFGMJJ-UHFFFAOYSA-N
XLogP4.34
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.14
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[(R)-(2,3,4,5,6-pentafluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]silane
CID 139159122
4-[2,4-Bis(2,3,4,5,6-pentafluorophenyl)-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 154622786
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056880
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
Benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139066811
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane;[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159119
2(AN2690)(bpe)
CID 139203390
1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)-4-[(E)-2-[1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;bis(propan-2-one)
CID 168346081
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159120
[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159121

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (CID 139056879) is 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is Cc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1.Cc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1.
What is the InChIKey of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The InChIKey is VGMGIFTXOFGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14BNO2/c2*1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h2*3-10H,1-2H3.
What are the key properties of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium has a molecular weight of 454.14 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is sourced from PubChem (CID 139056879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).