2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate

C35H61NO6Si — CID 139211955

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate (PubChem CID 139211955) has the molecular formula C35H61NO6Si and a molecular weight of 619.96 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
• PubChem CID: 139211955
• Molecular Formula: C35H61NO6Si
• Molecular Weight: 619.96 g/mol
• Exact Mass: 619.43
• IUPAC Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
• SMILES: CCO[Si](O)(O)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.O
• InChI: InChI=1S/C35H59NO5Si.H2O/c1-14-41-42(39,40)17-15-16-36(22-24-18-26(32(2,3)4)20-28(30(24)37)34(8,9)10)23-25-19-27(33(5,6)7)21-29(31(25)38)35(11,12)13;/h18-21,37-40H,14-17,22-23H2,1-13H3;1H2
• InChIKey: IPZSMCGBRLDBGZ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 124.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.96
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate?

The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate (CID 139211955) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate?

The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate is CCO[Si](O)(O)CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.O.

What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate?

The InChIKey is IPZSMCGBRLDBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NO5Si.H2O/c1-14-41-42(39,40)17-15-16-36(22-24-18-26(32(2,3)4)20-28(30(24)37)34(8,9)10)23-25-19-27(33(5,6)7)21-29(31(25)38)35(11,12)13;/h18-21,37-40H,14-17,22-23H2,1-13H3;1H2.

What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate?

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate has a molecular weight of 619.96 g/mol, XLogP of 6.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate is sourced from PubChem (CID 139211955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).