4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione

C14H22N5O2+ — CID 58245026

IUPAC4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2
InChIInChI=1S/C14H21N5O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5/h9,11H,6-7H2,1-5H3/p+1
InChIKeySSMJSHGLWQRMBE-UHFFFAOYSA-O
MW292.36 g/mol
LogP0.21
Rot. Bonds

About 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione

4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione (PubChem CID 58245026) has the molecular formula C14H22N5O2+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione.

Molecular Properties

Compound Name4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
PubChem CID58245026
Molecular FormulaC14H22N5O2+
Molecular Weight292.36 g/mol
Exact Mass292.18
IUPAC Name4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2
InChIInChI=1S/C14H21N5O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5/h9,11H,6-7H2,1-5H3/p+1
InChIKeySSMJSHGLWQRMBE-UHFFFAOYSA-O
XLogP0.21
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
CID 159841241
3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998205
3,9-dimethyl-7-pentyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999054
7-hexyl-3,9-dimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999129
3,9-dimethyl-7-propyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999414
3,4,9-trimethyl-7-propyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999424
2-(7-Butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
CID 167999440
7-butyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999441
2-(3,9-Dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
CID 167999447
3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999460
3,4,9-trimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999470
7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999614

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The IUPAC name of 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione (CID 58245026) is 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione.
What is the SMILES notation for 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The canonical SMILES for 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione is CC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2.
What is the InChIKey of 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The InChIKey is SSMJSHGLWQRMBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N5O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5/h9,11H,6-7H2,1-5H3/p+1.
What are the key properties of 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione has a molecular weight of 292.36 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione is sourced from PubChem (CID 58245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).