[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

C26H48B2N2O4+2 — CID 71607674

IUPAC[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCC1(C)OB(c2cc(C[N+](C)(C)C)c(B3OC(C)(C)C(C)(C)O3)cc2C[N+](C)(C)C)OC1(C)C
InChIInChI=1S/C26H48B2N2O4/c1-23(2)24(3,4)32-27(31-23)21-15-20(18-30(12,13)14)22(16-19(21)17-29(9,10)11)28-33-25(5,6)26(7,8)34-28/h15-16H,17-18H2,1-14H3/q+2
InChIKeyBEORSBQMORLLCG-UHFFFAOYSA-N
MW474.30 g/mol
LogP2.70
Rot. Bonds6

About [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (PubChem CID 71607674) has the molecular formula C26H48B2N2O4+2 and a molecular weight of 474.30 g/mol. Its IUPAC name is [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
PubChem CID71607674
Molecular FormulaC26H48B2N2O4+2
Molecular Weight474.30 g/mol
Exact Mass474.38
IUPAC Name[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCC1(C)OB(c2cc(C[N+](C)(C)C)c(B3OC(C)(C)C(C)(C)O3)cc2C[N+](C)(C)C)OC1(C)C
InChIInChI=1S/C26H48B2N2O4/c1-23(2)24(3,4)32-27(31-23)21-15-20(18-30(12,13)14)22(16-19(21)17-29(9,10)11)28-33-25(5,6)26(7,8)34-28/h15-16H,17-18H2,1-14H3/q+2
InChIKeyBEORSBQMORLLCG-UHFFFAOYSA-N
XLogP2.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (CID 71607674) is [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is CC1(C)OB(c2cc(C[N+](C)(C)C)c(B3OC(C)(C)C(C)(C)O3)cc2C[N+](C)(C)C)OC1(C)C.
What is the InChIKey of [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The InChIKey is BEORSBQMORLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48B2N2O4/c1-23(2)24(3,4)32-27(31-23)21-15-20(18-30(12,13)14)22(16-19(21)17-29(9,10)11)28-33-25(5,6)26(7,8)34-28/h15-16H,17-18H2,1-14H3/q+2.
What are the key properties of [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium has a molecular weight of 474.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 71607674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).