O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate

C36H40N3O3S+ — CID 174083661

About O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate

O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate (PubChem CID 174083661) has the molecular formula C36H40N3O3S+ and a molecular weight of 594.80 g/mol. Its IUPAC name is O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate.

Molecular Properties

• Compound Name: O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate
• PubChem CID: 174083661
• Molecular Formula: C36H40N3O3S+
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.28
• IUPAC Name: O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate
• SMILES: CC(C)(C)OC(=S)CCCCCOc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)c1
• InChI: InChI=1S/C36H39N3O3S/c1-36(2,3)42-33(43)20-11-6-12-21-41-29-19-13-16-27(22-29)24-31-35(40)39-25-32(28-17-9-5-10-18-28)37-30(34(39)38-31)23-26-14-7-4-8-15-26/h4-5,7-10,13-19,22,25,31H,6,11-12,20-21,23-24H2,1-3H3/p+1
• InChIKey: ZHRSEAOLXGFTAV-UHFFFAOYSA-O
• XLogP: 7.39
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate?

The IUPAC name of O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate (CID 174083661) is O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate.

What is the SMILES notation for O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate?

The canonical SMILES for O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate is CC(C)(C)OC(=S)CCCCCOc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccccc4)c[n+]3C2=O)c1.

What is the InChIKey of O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate?

The InChIKey is ZHRSEAOLXGFTAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39N3O3S/c1-36(2,3)42-33(43)20-11-6-12-21-41-29-19-13-16-27(22-29)24-31-35(40)39-25-32(28-17-9-5-10-18-28)37-30(34(39)38-31)23-26-14-7-4-8-15-26/h4-5,7-10,13-19,22,25,31H,6,11-12,20-21,23-24H2,1-3H3/p+1.

What are the key properties of O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate?

O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate has a molecular weight of 594.80 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-tert-butyl 6-[3-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]phenoxy]hexanethioate is sourced from PubChem (CID 174083661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).