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

C17H29BNO3+ — CID 102102929

IUPAC[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C[N+](C)(C)C)c1
InChIInChI=1S/C17H29BNO3/c1-16(2)17(3,4)22-18(21-16)15-10-9-14(20-8)11-13(15)12-19(5,6)7/h9-11H,12H2,1-8H3/q+1
InChIKeyOAKSNNOSUUPQKU-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.20
Rot. Bonds4

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

[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium (PubChem CID 102102929) has the molecular formula C17H29BNO3+ and a molecular weight of 306.24 g/mol. Its IUPAC name is [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
PubChem CID102102929
Molecular FormulaC17H29BNO3+
Molecular Weight306.24 g/mol
Exact Mass306.22
IUPAC Name[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C[N+](C)(C)C)c1
InChIInChI=1S/C17H29BNO3/c1-16(2)17(3,4)22-18(21-16)15-10-9-14(20-8)11-13(15)12-19(5,6)7/h9-11H,12H2,1-8H3/q+1
InChIKeyOAKSNNOSUUPQKU-UHFFFAOYSA-N
XLogP2.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
CID 71607674
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
CID 114273974
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838
2-(5-methoxy-1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156729938
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155789539
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium?
The IUPAC name of [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium (CID 102102929) is [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium?
The canonical SMILES for [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium is COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C[N+](C)(C)C)c1.
What is the InChIKey of [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium?
The InChIKey is OAKSNNOSUUPQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BNO3/c1-16(2)17(3,4)22-18(21-16)15-10-9-14(20-8)11-13(15)12-19(5,6)7/h9-11H,12H2,1-8H3/q+1.
What are the key properties of [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium?
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium has a molecular weight of 306.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium is sourced from PubChem (CID 102102929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).