2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium

C19H19N4S+ — CID 156629462

IUPAC2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc(C)c(C)nc12
InChIInChI=1S/C19H19N4S/c1-10-14-8-6-7-9-15(14)24-19(10)18-17-16(13(4)22-23(18)5)20-11(2)12(3)21-17/h6-9H,1-5H3/q+1/i4D3
InChIKeySKPZFGBOYAPHIS-GKOSEXJESA-N
MW338.47 g/mol
LogP3.96
Rot. Bonds2

About 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium

2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium (PubChem CID 156629462) has the molecular formula C19H19N4S+ and a molecular weight of 338.47 g/mol. Its IUPAC name is 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium.

Molecular Properties

Compound Name2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium
PubChem CID156629462
Molecular FormulaC19H19N4S+
Molecular Weight338.47 g/mol
Exact Mass338.15
IUPAC Name2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc(C)c(C)nc12
InChIInChI=1S/C19H19N4S/c1-10-14-8-6-7-9-15(14)24-19(10)18-17-16(13(4)22-23(18)5)20-11(2)12(3)21-17/h6-9H,1-5H3/q+1/i4D3
InChIKeySKPZFGBOYAPHIS-GKOSEXJESA-N
XLogP3.96
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium
CID 156629485
CID 123801597
CID 123801597
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
2-(3-methyl-1-benzothiophen-2-yl)quinoxaline
CID 14099248
14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140871224
2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
CID 163803918
2-ethyl-3,4,5-trimethyl-6-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 91230054
2,3-dimethyl-[1]benzothiolo[3,2-b]pyridine
CID 172684607
trimethyl-[1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium-4-yl]silane
CID 166054887
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
3-tert-butyl-2-methyl-[1]benzothiolo[2,3-b]pyrazine
CID 177086881

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium?
The IUPAC name of 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium (CID 156629462) is 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium.
What is the SMILES notation for 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium?
The canonical SMILES for 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium is [2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc(C)c(C)nc12.
What is the InChIKey of 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium?
The InChIKey is SKPZFGBOYAPHIS-GKOSEXJESA-N. The full InChI is InChI=1S/C19H19N4S/c1-10-14-8-6-7-9-15(14)24-19(10)18-17-16(13(4)22-23(18)5)20-11(2)12(3)21-17/h6-9H,1-5H3/q+1/i4D3.
What are the key properties of 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium?
2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium has a molecular weight of 338.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium is sourced from PubChem (CID 156629462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).