2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

C22H24Br2N2S — CID 45052932

IUPAC2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2SCCC3)cc1.[Br-]
InChIInChI=1S/C22H24BrN2S.BrH/c1-22(2,3)17-7-11-19(12-8-17)25-20(16-5-9-18(23)10-6-16)15-24-13-4-14-26-21(24)25;/h5-12,15H,4,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyYMGAPLBIXBXODI-UHFFFAOYSA-M
MW508.32 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 45052932) has the molecular formula C22H24Br2N2S and a molecular weight of 508.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID45052932
Molecular FormulaC22H24Br2N2S
Molecular Weight508.32 g/mol
Exact Mass506.00
IUPAC Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2SCCC3)cc1.[Br-]
InChIInChI=1S/C22H24BrN2S.BrH/c1-22(2,3)17-7-11-19(12-8-17)25-20(16-5-9-18(23)10-6-16)15-24-13-4-14-26-21(24)25;/h5-12,15H,4,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyYMGAPLBIXBXODI-UHFFFAOYSA-M
XLogP2.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 45052932) is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is CC(C)(C)c1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2SCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is YMGAPLBIXBXODI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24BrN2S.BrH/c1-22(2,3)17-7-11-19(12-8-17)25-20(16-5-9-18(23)10-6-16)15-24-13-4-14-26-21(24)25;/h5-12,15H,4,13-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide has a molecular weight of 508.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 45052932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).