2-tert-butyl-5,10-dioxidophenazine-5,10-diium

C16H16N2O2 — CID 154175105

IUPAC2-tert-butyl-5,10-dioxidophenazine-5,10-diium
SMILESCC(C)(C)c1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-]
InChIInChI=1S/C16H16N2O2/c1-16(2,3)11-8-9-14-15(10-11)18(20)13-7-5-4-6-12(13)17(14)19/h4-10H,1-3H3
InChIKeyVVDWVMNVGOCQLM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.56
Rot. Bonds

About 2-tert-butyl-5,10-dioxidophenazine-5,10-diium

2-tert-butyl-5,10-dioxidophenazine-5,10-diium (PubChem CID 154175105) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-tert-butyl-5,10-dioxidophenazine-5,10-diium.

Molecular Properties

Compound Name2-tert-butyl-5,10-dioxidophenazine-5,10-diium
PubChem CID154175105
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-tert-butyl-5,10-dioxidophenazine-5,10-diium
SMILESCC(C)(C)c1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-]
InChIInChI=1S/C16H16N2O2/c1-16(2,3)11-8-9-14-15(10-11)18(20)13-7-5-4-6-12(13)17(14)19/h4-10H,1-3H3
InChIKeyVVDWVMNVGOCQLM-UHFFFAOYSA-N
XLogP2.56
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,10-dioxidophenazine-5,10-diium?
The IUPAC name of 2-tert-butyl-5,10-dioxidophenazine-5,10-diium (CID 154175105) is 2-tert-butyl-5,10-dioxidophenazine-5,10-diium.
What is the SMILES notation for 2-tert-butyl-5,10-dioxidophenazine-5,10-diium?
The canonical SMILES for 2-tert-butyl-5,10-dioxidophenazine-5,10-diium is CC(C)(C)c1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-].
What is the InChIKey of 2-tert-butyl-5,10-dioxidophenazine-5,10-diium?
The InChIKey is VVDWVMNVGOCQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-16(2,3)11-8-9-14-15(10-11)18(20)13-7-5-4-6-12(13)17(14)19/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-5,10-dioxidophenazine-5,10-diium?
2-tert-butyl-5,10-dioxidophenazine-5,10-diium has a molecular weight of 268.32 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,10-dioxidophenazine-5,10-diium is sourced from PubChem (CID 154175105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).