5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium

C15H23N2+ — CID 167350353

IUPAC5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)(C)C1=C(C(C)(C)C)C2C=CC=N[N+]2=C1
InChIInChI=1S/C15H23N2/c1-14(2,3)11-10-17-12(8-7-9-16-17)13(11)15(4,5)6/h7-10,12H,1-6H3/q+1
InChIKeyZKIDWAPUVAZQEA-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.40
Rot. Bonds

About 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium

5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (PubChem CID 167350353) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.

Molecular Properties

Compound Name5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
PubChem CID167350353
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
SMILESCC(C)(C)C1=C(C(C)(C)C)C2C=CC=N[N+]2=C1
InChIInChI=1S/C15H23N2/c1-14(2,3)11-10-17-12(8-7-9-16-17)13(11)15(4,5)6/h7-10,12H,1-6H3/q+1
InChIKeyZKIDWAPUVAZQEA-UHFFFAOYSA-N
XLogP3.40
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 58332173
4-propan-2-yl-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium
CID 58332190
2-methylidene-3-(2-methylpropyl)-3H-pyridazin-2-ium
CID 91411242
3-tert-butyl-3aH-pyrazolo[1,5-b]pyridazin-8-ium
CID 153470653
3-tert-butyl-3aH-pyrazolo[4,3-b]pyridine
CID 161947681
3-propan-2-yl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 166028669
5-(2,2-Dimethylpropyl)-1-methyl-3a,7a-dihydroindazole
CID 169314906
7-Tert-butyl-1-methyl-3a,7a-dihydroindazole
CID 169843228
3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine
CID 167604945

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The IUPAC name of 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium (CID 167350353) is 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium.
What is the SMILES notation for 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The canonical SMILES for 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is CC(C)(C)C1=C(C(C)(C)C)C2C=CC=N[N+]2=C1.
What is the InChIKey of 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
The InChIKey is ZKIDWAPUVAZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2/c1-14(2,3)11-10-17-12(8-7-9-16-17)13(11)15(4,5)6/h7-10,12H,1-6H3/q+1.
What are the key properties of 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium?
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium has a molecular weight of 231.36 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium is sourced from PubChem (CID 167350353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).