8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C19H26N2+2 — CID 159940627

IUPAC8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC(C)(C)C1(C(C)(C)C)[n+]2ccccc2-c2cccc[n+]21
InChIInChI=1S/C19H26N2/c1-17(2,3)19(18(4,5)6)20-13-9-7-11-15(20)16-12-8-10-14-21(16)19/h7-14H,1-6H3/q+2
InChIKeyBUECUPJMHWCANA-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.54
Rot. Bonds

About 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 159940627) has the molecular formula C19H26N2+2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID159940627
Molecular FormulaC19H26N2+2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC(C)(C)C1(C(C)(C)C)[n+]2ccccc2-c2cccc[n+]21
InChIInChI=1S/C19H26N2/c1-17(2,3)19(18(4,5)6)20-13-9-7-11-15(20)16-12-8-10-14-21(16)19/h7-14H,1-6H3/q+2
InChIKeyBUECUPJMHWCANA-UHFFFAOYSA-N
XLogP3.54
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
CID 6338310
CID 6338310
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
1-tert-butyl-2-propan-2-ylpyridin-1-ium
CID 155615445
ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
CID 177317757
1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium
CID 2733932
2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane
CID 58687393
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
1-(2-phenylpropan-2-yl)pyridin-1-ium hexafluorophosphate
CID 19887704
4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 123409904
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089

Frequently Asked Questions

What is the IUPAC name of 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 159940627) is 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CC(C)(C)C1(C(C)(C)C)[n+]2ccccc2-c2cccc[n+]21.
What is the InChIKey of 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is BUECUPJMHWCANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-17(2,3)19(18(4,5)6)20-13-9-7-11-15(20)16-12-8-10-14-21(16)19/h7-14H,1-6H3/q+2.
What are the key properties of 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 282.43 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 159940627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).