2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine

C29H41N7O4S — CID 20581949

About 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine

2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine (PubChem CID 20581949) has the molecular formula C29H41N7O4S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine
• PubChem CID: 20581949
• Molecular Formula: C29H41N7O4S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine
• SMILES: CCc1ccc(OS(=O)Nc2cc(N(CC)CC)ccc2/N=N/c2nc(OC(C)(C)C)nc(OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C29H41N7O4S/c1-10-20-13-16-22(17-14-20)40-41(37)35-24-19-21(36(11-2)12-3)15-18-23(24)33-34-25-30-26(38-28(4,5)6)32-27(31-25)39-29(7,8)9/h13-19,35H,10-12H2,1-9H3/b34-33+
• InChIKey: AXDNZJBEPMESFG-JEIPZWNWSA-N
• XLogP: 7.12
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine?

The IUPAC name of 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine (CID 20581949) is 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine.

What is the SMILES notation for 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine?

The canonical SMILES for 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine is CCc1ccc(OS(=O)Nc2cc(N(CC)CC)ccc2/N=N/c2nc(OC(C)(C)C)nc(OC(C)(C)C)n2)cc1.

What is the InChIKey of 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine?

The InChIKey is AXDNZJBEPMESFG-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H41N7O4S/c1-10-20-13-16-22(17-14-20)40-41(37)35-24-19-21(36(11-2)12-3)15-18-23(24)33-34-25-30-26(38-28(4,5)6)32-27(31-25)39-29(7,8)9/h13-19,35H,10-12H2,1-9H3/b34-33+.

What are the key properties of 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine?

2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine has a molecular weight of 583.76 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine is sourced from PubChem (CID 20581949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).