4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene

C10H18N3+ — CID 123811593

IUPAC4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene
SMILESCC(C)(C)C1=C(C(C)(C)C)N=[N+]=N1
InChIInChI=1S/C10H18N3/c1-9(2,3)7-8(10(4,5)6)12-13-11-7/h1-6H3/q+1
InChIKeyXHHBPQZGJZGWDM-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.28
Rot. Bonds

About 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene

4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene (PubChem CID 123811593) has the molecular formula C10H18N3+ and a molecular weight of 180.27 g/mol. Its IUPAC name is 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene.

Molecular Properties

Compound Name4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene
PubChem CID123811593
Molecular FormulaC10H18N3+
Molecular Weight180.27 g/mol
Exact Mass180.15
IUPAC Name4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene
SMILESCC(C)(C)C1=C(C(C)(C)C)N=[N+]=N1
InChIInChI=1S/C10H18N3/c1-9(2,3)7-8(10(4,5)6)12-13-11-7/h1-6H3/q+1
InChIKeyXHHBPQZGJZGWDM-UHFFFAOYSA-N
XLogP3.28
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene?
The IUPAC name of 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene (CID 123811593) is 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene.
What is the SMILES notation for 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene?
The canonical SMILES for 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene is CC(C)(C)C1=C(C(C)(C)C)N=[N+]=N1.
What is the InChIKey of 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene?
The InChIKey is XHHBPQZGJZGWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N3/c1-9(2,3)7-8(10(4,5)6)12-13-11-7/h1-6H3/q+1.
What are the key properties of 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene?
4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene has a molecular weight of 180.27 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1,3-diaza-2-azoniacyclopenta-1,2,4-triene is sourced from PubChem (CID 123811593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).