16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium

C20H11N2O2+ — CID 134883429

IUPAC16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium
SMILESN#[N+]C12C3=C(C(=O)C=CC3=O)C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H11N2O2/c21-22-20-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)18-15(23)9-10-16(24)19(18)20/h1-10,17H/q+1
InChIKeyRVSWIRLQXQLBOJ-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.25
Rot. Bonds

About 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium

16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium (PubChem CID 134883429) has the molecular formula C20H11N2O2+ and a molecular weight of 311.32 g/mol. Its IUPAC name is 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium.

Molecular Properties

Compound Name16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium
PubChem CID134883429
Molecular FormulaC20H11N2O2+
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium
SMILESN#[N+]C12C3=C(C(=O)C=CC3=O)C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H11N2O2/c21-22-20-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)18-15(23)9-10-16(24)19(18)20/h1-10,17H/q+1
InChIKeyRVSWIRLQXQLBOJ-UHFFFAOYSA-N
XLogP3.25
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium?
The IUPAC name of 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium (CID 134883429) is 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium.
What is the SMILES notation for 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium?
The canonical SMILES for 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium is N#[N+]C12C3=C(C(=O)C=CC3=O)C(c3ccccc31)c1ccccc12.
What is the InChIKey of 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium?
The InChIKey is RVSWIRLQXQLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N2O2/c21-22-20-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)18-15(23)9-10-16(24)19(18)20/h1-10,17H/q+1.
What are the key properties of 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium?
16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium has a molecular weight of 311.32 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-dioxopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),17-octaene-1-diazonium is sourced from PubChem (CID 134883429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).