4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione

C12H9N4O3S+ — CID 75609195

IUPAC4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione
SMILESCN1C(=O)C2C(=Nc3sc4c([n+]32)C(=O)C=C4)N(C)C1=O
InChIInChI=1S/C12H9N4O3S/c1-14-9-8(10(18)15(2)12(14)19)16-7-5(17)3-4-6(7)20-11(16)13-9/h3-4,8H,1-2H3/q+1
InChIKeyNNDFCHRJHFFXRK-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.35
Rot. Bonds

About 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione

4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione (PubChem CID 75609195) has the molecular formula C12H9N4O3S+ and a molecular weight of 289.30 g/mol. Its IUPAC name is 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione.

Molecular Properties

Compound Name4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione
PubChem CID75609195
Molecular FormulaC12H9N4O3S+
Molecular Weight289.30 g/mol
Exact Mass289.04
IUPAC Name4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione
SMILESCN1C(=O)C2C(=Nc3sc4c([n+]32)C(=O)C=C4)N(C)C1=O
InChIInChI=1S/C12H9N4O3S/c1-14-9-8(10(18)15(2)12(14)19)16-7-5(17)3-4-6(7)20-11(16)13-9/h3-4,8H,1-2H3/q+1
InChIKeyNNDFCHRJHFFXRK-UHFFFAOYSA-N
XLogP0.35
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione with MolForge

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Related Compounds

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1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
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CID 73448619
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71651024
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CID 78207906
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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione?
The IUPAC name of 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione (CID 75609195) is 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione.
What is the SMILES notation for 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione?
The canonical SMILES for 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione is CN1C(=O)C2C(=Nc3sc4c([n+]32)C(=O)C=C4)N(C)C1=O.
What is the InChIKey of 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione?
The InChIKey is NNDFCHRJHFFXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4O3S/c1-14-9-8(10(18)15(2)12(14)19)16-7-5(17)3-4-6(7)20-11(16)13-9/h3-4,8H,1-2H3/q+1.
What are the key properties of 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione?
4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione has a molecular weight of 289.30 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-10-thia-4,6,8-triaza-1-azoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),7,11(15),12-tetraene-3,5,14-trione is sourced from PubChem (CID 75609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).