4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine

C22H26F3N4O2+ — CID 87070418

IUPAC4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCC(C)OC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H26F3N4O2/c1-15(2)30-21(11-4-3-5-12-21)29-18(14-27-20(29)10-9-19(26)28-29)16-7-6-8-17(13-16)31-22(23,24)25/h6-10,13-15H,3-5,11-12H2,1-2H3,(H2,26,28)/q+1
InChIKeyWEUHNAJDLMHRKB-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.04
Rot. Bonds5

About 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine

4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine (PubChem CID 87070418) has the molecular formula C22H26F3N4O2+ and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine.

Molecular Properties

Compound Name4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
PubChem CID87070418
Molecular FormulaC22H26F3N4O2+
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCC(C)OC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H26F3N4O2/c1-15(2)30-21(11-4-3-5-12-21)29-18(14-27-20(29)10-9-19(26)28-29)16-7-6-8-17(13-16)31-22(23,24)25/h6-10,13-15H,3-5,11-12H2,1-2H3,(H2,26,28)/q+1
InChIKeyWEUHNAJDLMHRKB-UHFFFAOYSA-N
XLogP5.04
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The IUPAC name of 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine (CID 87070418) is 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine.
What is the SMILES notation for 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The canonical SMILES for 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine is CC(C)OC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1.
What is the InChIKey of 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The InChIKey is WEUHNAJDLMHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4O2/c1-15(2)30-21(11-4-3-5-12-21)29-18(14-27-20(29)10-9-19(26)28-29)16-7-6-8-17(13-16)31-22(23,24)25/h6-10,13-15H,3-5,11-12H2,1-2H3,(H2,26,28)/q+1.
What are the key properties of 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine has a molecular weight of 435.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-yloxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine is sourced from PubChem (CID 87070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).