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

C20H22F3N4O2+ — CID 87069908

IUPAC4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCOC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C20H22F3N4O2/c1-28-19(10-3-2-4-11-19)27-16(13-25-18(27)9-8-17(24)26-27)14-6-5-7-15(12-14)29-20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H2,24,26)/q+1
InChIKeyIWTDSAAHYOUFPY-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.26
Rot. Bonds4

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

4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine (PubChem CID 87069908) has the molecular formula C20H22F3N4O2+ and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine.

Molecular Properties

Compound Name4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
PubChem CID87069908
Molecular FormulaC20H22F3N4O2+
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCOC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C20H22F3N4O2/c1-28-19(10-3-2-4-11-19)27-16(13-25-18(27)9-8-17(24)26-27)14-6-5-7-15(12-14)29-20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H2,24,26)/q+1
InChIKeyIWTDSAAHYOUFPY-UHFFFAOYSA-N
XLogP4.26
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.26
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-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The IUPAC name of 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine (CID 87069908) is 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine.
What is the SMILES notation for 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The canonical SMILES for 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine is COC1([N+]23N=C(N)C=CC2=NC=C3c2cccc(OC(F)(F)F)c2)CCCCC1.
What is the InChIKey of 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
The InChIKey is IWTDSAAHYOUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N4O2/c1-28-19(10-3-2-4-11-19)27-16(13-25-18(27)9-8-17(24)26-27)14-6-5-7-15(12-14)29-20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H2,24,26)/q+1.
What are the key properties of 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine?
4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine has a molecular weight of 407.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-4-ium-6-amine is sourced from PubChem (CID 87069908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).