trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium

C20H29BNO2+ — CID 177480059

IUPACtrimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium
SMILESCC1(C)OB(c2cc(C[N+](C)(C)C)c3ccccc3c2)OC1(C)C
InChIInChI=1S/C20H29BNO2/c1-19(2)20(3,4)24-21(23-19)17-12-15-10-8-9-11-18(15)16(13-17)14-22(5,6)7/h8-13H,14H2,1-7H3/q+1
InChIKeyLRDMPVNYTUMIRI-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.35
Rot. Bonds3

About trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium

trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium (PubChem CID 177480059) has the molecular formula C20H29BNO2+ and a molecular weight of 326.27 g/mol. Its IUPAC name is trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium
PubChem CID177480059
Molecular FormulaC20H29BNO2+
Molecular Weight326.27 g/mol
Exact Mass326.23
IUPAC Nametrimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium
SMILESCC1(C)OB(c2cc(C[N+](C)(C)C)c3ccccc3c2)OC1(C)C
InChIInChI=1S/C20H29BNO2/c1-19(2)20(3,4)24-21(23-19)17-12-15-10-8-9-11-18(15)16(13-17)14-22(5,6)7/h8-13H,14H2,1-7H3/q+1
InChIKeyLRDMPVNYTUMIRI-UHFFFAOYSA-N
XLogP3.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
CID 71607674
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 148551117
4,4,5,5-tetramethyl-2-(1,1,2,2-tetramethylacenaphthylen-4-yl)-1,3,2-dioxaborolane
CID 177264639
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 163282014
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium?
The IUPAC name of trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium (CID 177480059) is trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium is CC1(C)OB(c2cc(C[N+](C)(C)C)c3ccccc3c2)OC1(C)C.
What is the InChIKey of trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium?
The InChIKey is LRDMPVNYTUMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BNO2/c1-19(2)20(3,4)24-21(23-19)17-12-15-10-8-9-11-18(15)16(13-17)14-22(5,6)7/h8-13H,14H2,1-7H3/q+1.
What are the key properties of trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium?
trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium has a molecular weight of 326.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]azanium is sourced from PubChem (CID 177480059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).