7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C28H34BrN4O3S+ — CID 136940583

About 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940583) has the molecular formula C28H34BrN4O3S+ and a molecular weight of 586.58 g/mol. Its IUPAC name is 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136940583
• Molecular Formula: C28H34BrN4O3S+
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.15
• IUPAC Name: 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)C2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H33BrN4O3S/c1-9-37-26-30-24(36)22-18-14-17(29)10-11-21(18)32(15(2)34)25(33(22)31-26)16-12-19(27(3,4)5)23(35)20(13-16)28(6,7)8/h10-14,25H,9H2,1-8H3,(H-,30,31,35,36)/p+1
• InChIKey: SBMGWBTXAICASP-UHFFFAOYSA-O
• XLogP: 5.81
• TPSA: 90.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940583) is 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)C2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is SBMGWBTXAICASP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33BrN4O3S/c1-9-37-26-30-24(36)22-18-14-17(29)10-11-21(18)32(15(2)34)25(33(22)31-26)16-12-19(27(3,4)5)23(35)20(13-16)28(6,7)8/h10-14,25H,9H2,1-8H3,(H-,30,31,35,36)/p+1.

What are the key properties of 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 586.58 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-10-bromo-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).