2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide

C13H21BrN2 — CID 658186

IUPAC2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide
SMILESCCCC1=[N+](CC)CCn2c(C)ccc21.[Br-]
InChIInChI=1S/C13H21N2.BrH/c1-4-6-12-13-8-7-11(3)15(13)10-9-14(12)5-2;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQUKFSSTYUXHJGR-UHFFFAOYSA-M
MW285.23 g/mol
LogP-0.56
Rot. Bonds3

About 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide

2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide (PubChem CID 658186) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide.

Molecular Properties

Compound Name2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide
PubChem CID658186
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide
SMILESCCCC1=[N+](CC)CCn2c(C)ccc21.[Br-]
InChIInChI=1S/C13H21N2.BrH/c1-4-6-12-13-8-7-11(3)15(13)10-9-14(12)5-2;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQUKFSSTYUXHJGR-UHFFFAOYSA-M
XLogP-0.56
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide?
The IUPAC name of 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide (CID 658186) is 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide.
What is the SMILES notation for 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide?
The canonical SMILES for 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide is CCCC1=[N+](CC)CCn2c(C)ccc21.[Br-].
What is the InChIKey of 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide?
The InChIKey is QUKFSSTYUXHJGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2.BrH/c1-4-6-12-13-8-7-11(3)15(13)10-9-14(12)5-2;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide?
2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide has a molecular weight of 285.23 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide is sourced from PubChem (CID 658186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).