[2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium

C30H43N4O3+ — CID 146021212

About [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium

[2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium (PubChem CID 146021212) has the molecular formula C30H43N4O3+ and a molecular weight of 507.70 g/mol. Its IUPAC name is [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium.

Molecular Properties

• Compound Name: [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium
• PubChem CID: 146021212
• Molecular Formula: C30H43N4O3+
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.33
• IUPAC Name: [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium
• SMILES: CC[N+](C)(CC)CC(=O)/N=N/c1c(O)n(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc12
• InChI: InChI=1S/C30H42N4O3/c1-10-34(9,11-2)19-25(35)31-32-26-21-14-12-13-15-24(21)33(28(26)37)18-20-16-22(29(3,4)5)27(36)23(17-20)30(6,7)8/h12-17H,10-11,18-19H2,1-9H3,(H-,31,35,36,37)/p+1
• InChIKey: OGSHJDWUEYQZDE-UHFFFAOYSA-O
• XLogP: 6.79
• TPSA: 87.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium?

The IUPAC name of [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium (CID 146021212) is [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium.

What is the SMILES notation for [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium?

The canonical SMILES for [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium is CC[N+](C)(CC)CC(=O)/N=N/c1c(O)n(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc12.

What is the InChIKey of [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium?

The InChIKey is OGSHJDWUEYQZDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N4O3/c1-10-34(9,11-2)19-25(35)31-32-26-21-14-12-13-15-24(21)33(28(26)37)18-20-16-22(29(3,4)5)27(36)23(17-20)30(6,7)8/h12-17H,10-11,18-19H2,1-9H3,(H-,31,35,36,37)/p+1.

What are the key properties of [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium?

[2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium has a molecular weight of 507.70 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-diethyl-methylazanium is sourced from PubChem (CID 146021212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).