6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene

C20H28BN4+ — CID 157090551

IUPAC6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene
SMILESCN1B(N2C(C)(C)CCCC2(C)C)[n+]2ccn3c2-c2c(cccc21)C3
InChIInChI=1S/C20H28BN4/c1-19(2)10-7-11-20(3,4)25(19)21-22(5)16-9-6-8-15-14-23-12-13-24(21)18(23)17(15)16/h6,8-9,12-13H,7,10-11,14H2,1-5H3/q+1
InChIKeyLSUSSCJDSKAFFZ-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.13
Rot. Bonds1

About 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene

6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene (PubChem CID 157090551) has the molecular formula C20H28BN4+ and a molecular weight of 335.28 g/mol. Its IUPAC name is 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene.

Molecular Properties

Compound Name6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene
PubChem CID157090551
Molecular FormulaC20H28BN4+
Molecular Weight335.28 g/mol
Exact Mass335.24
IUPAC Name6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene
SMILESCN1B(N2C(C)(C)CCCC2(C)C)[n+]2ccn3c2-c2c(cccc21)C3
InChIInChI=1S/C20H28BN4/c1-19(2)10-7-11-20(3,4)25(19)21-22(5)16-9-6-8-15-14-23-12-13-24(21)18(23)17(15)16/h6,8-9,12-13H,7,10-11,14H2,1-5H3/q+1
InChIKeyLSUSSCJDSKAFFZ-UHFFFAOYSA-N
XLogP3.13
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene
CID 166589253
5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene
CID 166589203
chloro-bis[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
CID 132966148
2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol
CID 143727529
sodium;hydride;2,2,6,6-tetramethyl-1-phenylpiperidine
CID 175329536
(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene
CID 139052675
1-[[1-(bromomethyl)cyclobutyl]methyl]-2-methyl-2,3-dihydroindole
CID 65009516
1,2-dimethyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 143727519
[4-(2,3-dihydroindol-1-yl)-1-propylazepan-4-yl]methanamine
CID 65078795
1-butyl-2,2-dimethyl-3H-indole
CID 18788042
8-fluoro-8-methyl-6,7-dihydro-5H-naphthalene-1-carbaldehyde
CID 84719917
2,2,6,6-tetramethyl-1-(4-methylphenyl)piperidine
CID 11831278

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene?
The IUPAC name of 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene (CID 157090551) is 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene.
What is the SMILES notation for 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene?
The canonical SMILES for 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene is CN1B(N2C(C)(C)CCCC2(C)C)[n+]2ccn3c2-c2c(cccc21)C3.
What is the InChIKey of 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene?
The InChIKey is LSUSSCJDSKAFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN4/c1-19(2)10-7-11-20(3,4)25(19)21-22(5)16-9-6-8-15-14-23-12-13-24(21)18(23)17(15)16/h6,8-9,12-13H,7,10-11,14H2,1-5H3/q+1.
What are the key properties of 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene?
6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene has a molecular weight of 335.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene is sourced from PubChem (CID 157090551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).