[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

C23H34N9O3+ — CID 135659359

About [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium (PubChem CID 135659359) has the molecular formula C23H34N9O3+ and a molecular weight of 484.59 g/mol. Its IUPAC name is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.

Molecular Properties

• Compound Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
• PubChem CID: 135659359
• Molecular Formula: C23H34N9O3+
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.28
• IUPAC Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
• SMILES: C[NH+](C)Cc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N
• InChI: InChI=1S/C23H33N9O3/c1-22(2,3)14-9-13(10-15(18(14)33)23(4,5)6)11-25-27-21(34)17-16(12-31(7)8)32(30-26-17)20-19(24)28-35-29-20/h9-11,33H,12H2,1-8H3,(H2,24,28)(H,27,34)/p+1/b25-11+
• InChIKey: YNJXZINHPHOZAX-OPEKNORGSA-O
• XLogP: 0.94
• TPSA: 161.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium (CID 135659359) is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.

What is the SMILES notation for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The canonical SMILES for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is C[NH+](C)Cc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N.

What is the InChIKey of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The InChIKey is YNJXZINHPHOZAX-OPEKNORGSA-O. The full InChI is InChI=1S/C23H33N9O3/c1-22(2,3)14-9-13(10-15(18(14)33)23(4,5)6)11-25-27-21(34)17-16(12-31(7)8)32(30-26-17)20-19(24)28-35-29-20/h9-11,33H,12H2,1-8H3,(H2,24,28)(H,27,34)/p+1/b25-11+.

What are the key properties of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium has a molecular weight of 484.59 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is sourced from PubChem (CID 135659359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).