7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone

C16H22N4O4+2 — CID 123442098

IUPAC7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone
SMILESCC1C=[N+]2CCC[N+]3=CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O
InChIInChI=1S/C16H22N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9-12H,3-8H2,1-2H3/q+2
InChIKeyNBECBSSKZDPGEI-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.14
Rot. Bonds

About 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone

7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone (PubChem CID 123442098) has the molecular formula C16H22N4O4+2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone.

Molecular Properties

Compound Name7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone
PubChem CID123442098
Molecular FormulaC16H22N4O4+2
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone
SMILESCC1C=[N+]2CCC[N+]3=CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O
InChIInChI=1S/C16H22N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9-12H,3-8H2,1-2H3/q+2
InChIKeyNBECBSSKZDPGEI-UHFFFAOYSA-N
XLogP0.14
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone?
The IUPAC name of 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone (CID 123442098) is 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone.
What is the SMILES notation for 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone?
The canonical SMILES for 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone is CC1C=[N+]2CCC[N+]3=CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O.
What is the InChIKey of 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone?
The InChIKey is NBECBSSKZDPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9-12H,3-8H2,1-2H3/q+2.
What are the key properties of 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone?
7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone has a molecular weight of 334.38 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone is sourced from PubChem (CID 123442098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).