7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium

C9H12N3+ — CID 169069234

IUPAC7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
SMILESCC(C)C1=CC2N=CC=[N+]2N=C1
InChIInChI=1S/C9H12N3/c1-7(2)8-5-9-10-3-4-12(9)11-6-8/h3-7,9H,1-2H3/q+1
InChIKeyKTTOGLFYOVXATF-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.06
Rot. Bonds1

About 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium

7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium (PubChem CID 169069234) has the molecular formula C9H12N3+ and a molecular weight of 162.22 g/mol. Its IUPAC name is 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium.

Molecular Properties

Compound Name7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
PubChem CID169069234
Molecular FormulaC9H12N3+
Molecular Weight162.22 g/mol
Exact Mass162.10
IUPAC Name7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium
SMILESCC(C)C1=CC2N=CC=[N+]2N=C1
InChIInChI=1S/C9H12N3/c1-7(2)8-5-9-10-3-4-12(9)11-6-8/h3-7,9H,1-2H3/q+1
InChIKeyKTTOGLFYOVXATF-UHFFFAOYSA-N
XLogP1.06
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium?
The IUPAC name of 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium (CID 169069234) is 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium.
What is the SMILES notation for 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium?
The canonical SMILES for 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium is CC(C)C1=CC2N=CC=[N+]2N=C1.
What is the InChIKey of 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium?
The InChIKey is KTTOGLFYOVXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3/c1-7(2)8-5-9-10-3-4-12(9)11-6-8/h3-7,9H,1-2H3/q+1.
What are the key properties of 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium?
7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium has a molecular weight of 162.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-8aH-imidazo[1,2-b]pyridazin-4-ium is sourced from PubChem (CID 169069234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).