4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C12H14N5+ — CID 839943

IUPAC4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)[n+]2c(n1)nn1c(C)cc(C)nc12
InChIInChI=1S/C12H14N5/c1-7-5-9(3)16-11(13-7)15-17-10(4)6-8(2)14-12(16)17/h5-6H,1-4H3/q+1
InChIKeyMYVUSSJWIDTZKH-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.10
Rot. Bonds

About 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 839943) has the molecular formula C12H14N5+ and a molecular weight of 228.28 g/mol. Its IUPAC name is 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID839943
Molecular FormulaC12H14N5+
Molecular Weight228.28 g/mol
Exact Mass228.12
IUPAC Name4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)[n+]2c(n1)nn1c(C)cc(C)nc12
InChIInChI=1S/C12H14N5/c1-7-5-9(3)16-11(13-7)15-17-10(4)6-8(2)14-12(16)17/h5-6H,1-4H3/q+1
InChIKeyMYVUSSJWIDTZKH-UHFFFAOYSA-N
XLogP1.10
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6,12,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 21240452
2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 854932
methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
CID 10785057
dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
CID 10639322
2-chloro-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-amine;hydrochloride
CID 19380156
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
CID 677351
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 47393944
5,7-dimethyl-2-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethane
CID 144569738
2-tert-butyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 2818883
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)formamide
CID 124896200
3,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 18684975

Frequently Asked Questions

What is the IUPAC name of 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 839943) is 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)[n+]2c(n1)nn1c(C)cc(C)nc12.
What is the InChIKey of 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is MYVUSSJWIDTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N5/c1-7-5-9(3)16-11(13-7)15-17-10(4)6-8(2)14-12(16)17/h5-6H,1-4H3/q+1.
What are the key properties of 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 228.28 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11,13-tetramethyl-3,7,8,10-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 839943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).