(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)

C23H31BN2O2 — CID 170553385

IUPAC(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)
SMILESCc1cc(C)[nH+]c(C)c1.Cc1cc(C)[nH+]c(C)c1.Cc1cccc(B([O-])[O-])c1
InChIInChI=1S/2C8H11N.C7H7BO2/c2*1-6-4-7(2)9-8(3)5-6;1-6-3-2-4-7(5-6)8(9)10/h2*4-5H,1-3H3;2-5H,1H3/q;;-2/p+2
InChIKeyAIMHLWGULBPFEN-UHFFFAOYSA-P
MW378.33 g/mol
LogP1.26
Rot. Bonds1

About (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)

(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium) (PubChem CID 170553385) has the molecular formula C23H31BN2O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium).

Molecular Properties

Compound Name(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)
PubChem CID170553385
Molecular FormulaC23H31BN2O2
Molecular Weight378.33 g/mol
Exact Mass378.25
IUPAC Name(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)
SMILESCc1cc(C)[nH+]c(C)c1.Cc1cc(C)[nH+]c(C)c1.Cc1cccc(B([O-])[O-])c1
InChIInChI=1S/2C8H11N.C7H7BO2/c2*1-6-4-7(2)9-8(3)5-6;1-6-3-2-4-7(5-6)8(9)10/h2*4-5H,1-3H3;2-5H,1H3/q;;-2/p+2
InChIKeyAIMHLWGULBPFEN-UHFFFAOYSA-P
XLogP1.26
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)?
The IUPAC name of (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium) (CID 170553385) is (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium).
What is the SMILES notation for (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)?
The canonical SMILES for (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium) is Cc1cc(C)[nH+]c(C)c1.Cc1cc(C)[nH+]c(C)c1.Cc1cccc(B([O-])[O-])c1.
What is the InChIKey of (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)?
The InChIKey is AIMHLWGULBPFEN-UHFFFAOYSA-P. The full InChI is InChI=1S/2C8H11N.C7H7BO2/c2*1-6-4-7(2)9-8(3)5-6;1-6-3-2-4-7(5-6)8(9)10/h2*4-5H,1-3H3;2-5H,1H3/q;;-2/p+2.
What are the key properties of (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium)?
(3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium) has a molecular weight of 378.33 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-dioxidoborane;bis(2,4,6-trimethylpyridin-1-ium) is sourced from PubChem (CID 170553385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).