2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C26H24N3O+ — CID 174045059

IUPAC2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(Cc3ccccc3)nc(C3=CCCC=C3)c[n+]21
InChIInChI=1S/C26H23N3O/c30-26-23(17-20-12-6-2-7-13-20)28-25-22(16-19-10-4-1-5-11-19)27-24(18-29(25)26)21-14-8-3-9-15-21/h1-2,4-8,10-15,18,23H,3,9,16-17H2/p+1
InChIKeyYVUOJTHWXFTDHO-UHFFFAOYSA-O
MW394.50 g/mol
LogP4.37
Rot. Bonds5

About 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174045059) has the molecular formula C26H24N3O+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174045059
Molecular FormulaC26H24N3O+
Molecular Weight394.50 g/mol
Exact Mass394.19
IUPAC Name2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(Cc3ccccc3)nc(C3=CCCC=C3)c[n+]21
InChIInChI=1S/C26H23N3O/c30-26-23(17-20-12-6-2-7-13-20)28-25-22(16-19-10-4-1-5-11-19)27-24(18-29(25)26)21-14-8-3-9-15-21/h1-2,4-8,10-15,18,23H,3,9,16-17H2/p+1
InChIKeyYVUOJTHWXFTDHO-UHFFFAOYSA-O
XLogP4.37
TPSA45.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174045059) is 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccccc2)Nc2c(Cc3ccccc3)nc(C3=CCCC=C3)c[n+]21.
What is the InChIKey of 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is YVUOJTHWXFTDHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N3O/c30-26-23(17-20-12-6-2-7-13-20)28-25-22(16-19-10-4-1-5-11-19)27-24(18-29(25)26)21-14-8-3-9-15-21/h1-2,4-8,10-15,18,23H,3,9,16-17H2/p+1.
What are the key properties of 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 394.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174045059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).