N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide

C17H26N2O3 — CID 135422936

IUPACN-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide
SMILESCc1cc(/C=[N+](\[O-])C(C)(C)C)c(O)c(/C=[N+](/[O-])C(C)(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-12-8-13(10-18(21)16(2,3)4)15(20)14(9-12)11-19(22)17(5,6)7/h8-11,20H,1-7H3/b18-10-,19-11+
InChIKeyQHGBLBNVWPJKIE-OMYAATJGSA-N
MW306.41 g/mol
LogP3.16
Rot. Bonds2

About N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide

N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide (PubChem CID 135422936) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide
PubChem CID135422936
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide
SMILESCc1cc(/C=[N+](\[O-])C(C)(C)C)c(O)c(/C=[N+](/[O-])C(C)(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-12-8-13(10-18(21)16(2,3)4)15(20)14(9-12)11-19(22)17(5,6)7/h8-11,20H,1-7H3/b18-10-,19-11+
InChIKeyQHGBLBNVWPJKIE-OMYAATJGSA-N
XLogP3.16
TPSA72.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide (CID 135422936) is N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide is Cc1cc(/C=[N+](\[O-])C(C)(C)C)c(O)c(/C=[N+](/[O-])C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide?
The InChIKey is QHGBLBNVWPJKIE-OMYAATJGSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-8-13(10-18(21)16(2,3)4)15(20)14(9-12)11-19(22)17(5,6)7/h8-11,20H,1-7H3/b18-10-,19-11+.
What are the key properties of N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide?
N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide has a molecular weight of 306.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide is sourced from PubChem (CID 135422936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).