3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

C18H22N2O4 — CID 9102037

IUPAC3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCOc1ccc(OC)c(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)c1
InChIInChI=1S/C18H22N2O4/c1-12-18(14-11-13(23-2)9-10-17(14)24-3)20(22)16-8-6-4-5-7-15(16)19(12)21/h9-11H,4-8H2,1-3H3
InChIKeyPLBHMDBSRWGXIO-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.01
Rot. Bonds3

About 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (PubChem CID 9102037) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
PubChem CID9102037
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCOc1ccc(OC)c(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)c1
InChIInChI=1S/C18H22N2O4/c1-12-18(14-11-13(23-2)9-10-17(14)24-3)20(22)16-8-6-4-5-7-15(16)19(12)21/h9-11H,4-8H2,1-3H3
InChIKeyPLBHMDBSRWGXIO-UHFFFAOYSA-N
XLogP3.01
TPSA69.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (CID 9102037) is 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is COc1ccc(OC)c(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The InChIKey is PLBHMDBSRWGXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-18(14-11-13(23-2)9-10-17(14)24-3)20(22)16-8-6-4-5-7-15(16)19(12)21/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide has a molecular weight of 330.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 9102037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).