1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide

C16H19IN2O2 — CID 15945026

IUPAC1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide
SMILESCOc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-]
InChIInChI=1S/C16H19N2O2.HI/c1-17-9-10-18-8-4-5-14(18)16(17)13-7-6-12(19-2)11-15(13)20-3;/h4-8,11H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQXGIYESQSQXDBK-UHFFFAOYSA-M
MW398.24 g/mol
LogP-1.00
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide

1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide (PubChem CID 15945026) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide
PubChem CID15945026
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide
SMILESCOc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-]
InChIInChI=1S/C16H19N2O2.HI/c1-17-9-10-18-8-4-5-14(18)16(17)13-7-6-12(19-2)11-15(13)20-3;/h4-8,11H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQXGIYESQSQXDBK-UHFFFAOYSA-M
XLogP-1.00
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide (CID 15945026) is 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide is COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-].
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide?
The InChIKey is QXGIYESQSQXDBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O2.HI/c1-17-9-10-18-8-4-5-14(18)16(17)13-7-6-12(19-2)11-15(13)20-3;/h4-8,11H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide?
1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide has a molecular weight of 398.24 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium iodide is sourced from PubChem (CID 15945026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).