(6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C32H37N4O2S+ — CID 137189651

About (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189651) has the molecular formula C32H37N4O2S+ and a molecular weight of 541.74 g/mol. Its IUPAC name is (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189651
• Molecular Formula: C32H37N4O2S+
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.26
• IUPAC Name: (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C32H36N4O2S/c1-19-12-14-20(15-13-19)18-39-30-34-29(38)26-22-10-8-9-11-25(22)33-28(36(26)35-30)21-16-23(31(2,3)4)27(37)24(17-21)32(5,6)7/h8-17,28H,18H2,1-7H3,(H2,34,35,37,38)/p+1/t28-/m0/s1
• InChIKey: YRXSSFJQEJFUPK-NDEPHWFRSA-O
• XLogP: 6.60
• TPSA: 81.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
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 (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189651) is (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.

What is the InChIKey of (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is YRXSSFJQEJFUPK-NDEPHWFRSA-O. The full InChI is InChI=1S/C32H36N4O2S/c1-19-12-14-20(15-13-19)18-39-30-34-29(38)26-22-10-8-9-11-25(22)33-28(36(26)35-30)21-16-23(31(2,3)4)27(37)24(17-21)32(5,6)7/h8-17,28H,18H2,1-7H3,(H2,34,35,37,38)/p+1/t28-/m0/s1.

What are the key properties of (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 541.74 g/mol, XLogP of 6.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).