3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium

C17H22N2O2 — CID 118445642

IUPAC3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium
SMILESCc1cc(OC(C)(C)C)ccc1-c1c(C)c[n+]([O-])nc1C
InChIInChI=1S/C17H22N2O2/c1-11-9-14(21-17(4,5)6)7-8-15(11)16-12(2)10-19(20)18-13(16)3/h7-10H,1-6H3
InChIKeyARWFKZVFDDWSMB-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.48
Rot. Bonds2

About 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium

3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium (PubChem CID 118445642) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium
PubChem CID118445642
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium
SMILESCc1cc(OC(C)(C)C)ccc1-c1c(C)c[n+]([O-])nc1C
InChIInChI=1S/C17H22N2O2/c1-11-9-14(21-17(4,5)6)7-8-15(11)16-12(2)10-19(20)18-13(16)3/h7-10H,1-6H3
InChIKeyARWFKZVFDDWSMB-UHFFFAOYSA-N
XLogP3.48
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,6-dimethyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine
CID 118445649
4-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyridazine
CID 118445654
6-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyridin-2-amine
CID 118445576
4-[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3,5-dimethylpyridazine
CID 118445645
1-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 123252856
1-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 58660022
8-methoxy-6-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]imidazo[1,2-a]pyrazine
CID 118445615
2-methyl-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]imidazo[1,2-a]pyrazine
CID 118445595
2-cyclopropyl-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyridine
CID 118445598
3-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
CID 123307453
2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 90147908
2-chloro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 118299415

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium?
The IUPAC name of 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium (CID 118445642) is 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium?
The canonical SMILES for 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium is Cc1cc(OC(C)(C)C)ccc1-c1c(C)c[n+]([O-])nc1C.
What is the InChIKey of 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium?
The InChIKey is ARWFKZVFDDWSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-9-14(21-17(4,5)6)7-8-15(11)16-12(2)10-19(20)18-13(16)3/h7-10H,1-6H3.
What are the key properties of 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium?
3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium has a molecular weight of 286.38 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 118445642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).