4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione

C17H25N5O4+2 — CID 89306241

IUPAC4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione
SMILESCC1C(=O)NC(C)(C)C(=O)Nc2ccccc2NC(=O)[N+](C)(C)C[N+]1=O
InChIInChI=1S/C17H23N5O4/c1-11-14(23)20-17(2,3)15(24)18-12-8-6-7-9-13(12)19-16(25)22(4,5)10-21(11)26/h6-9,11H,10H2,1-5H3,(H-2,18,19,20,23,24,25)/p+2
InChIKeyCITZBZHCMPIELA-UHFFFAOYSA-P
MW363.42 g/mol
LogP1.27
Rot. Bonds

About 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione

4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione (PubChem CID 89306241) has the molecular formula C17H25N5O4+2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione.

Molecular Properties

Compound Name4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione
PubChem CID89306241
Molecular FormulaC17H25N5O4+2
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione
SMILESCC1C(=O)NC(C)(C)C(=O)Nc2ccccc2NC(=O)[N+](C)(C)C[N+]1=O
InChIInChI=1S/C17H23N5O4/c1-11-14(23)20-17(2,3)15(24)18-12-8-6-7-9-13(12)19-16(25)22(4,5)10-21(11)26/h6-9,11H,10H2,1-5H3,(H-2,18,19,20,23,24,25)/p+2
InChIKeyCITZBZHCMPIELA-UHFFFAOYSA-P
XLogP1.27
TPSA107.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione?
The IUPAC name of 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione (CID 89306241) is 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione.
What is the SMILES notation for 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione?
The canonical SMILES for 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione is CC1C(=O)NC(C)(C)C(=O)Nc2ccccc2NC(=O)[N+](C)(C)C[N+]1=O.
What is the InChIKey of 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione?
The InChIKey is CITZBZHCMPIELA-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H23N5O4/c1-11-14(23)20-17(2,3)15(24)18-12-8-6-7-9-13(12)19-16(25)22(4,5)10-21(11)26/h6-9,11H,10H2,1-5H3,(H-2,18,19,20,23,24,25)/p+2.
What are the key properties of 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione?
4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione has a molecular weight of 363.42 g/mol, XLogP of 1.27, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,10,10-pentamethyl-6-oxo-2,9,12-triaza-4,6-diazoniabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,8,11-trione is sourced from PubChem (CID 89306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).