N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide

C11H15NO7S2 — CID 6913176

IUPACN-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-
InChIKeyOVTCHWSLKGENKP-GHXNOFRVSA-N
MW337.38 g/mol
LogP0.91
Rot. Bonds3

About N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide

N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide (PubChem CID 6913176) has the molecular formula C11H15NO7S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
PubChem CID6913176
Molecular FormulaC11H15NO7S2
Molecular Weight337.38 g/mol
Exact Mass337.03
IUPAC NameN-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-
InChIKeyOVTCHWSLKGENKP-GHXNOFRVSA-N
XLogP0.91
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide (CID 6913176) is N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide?
The InChIKey is OVTCHWSLKGENKP-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-.
What are the key properties of N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide?
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide has a molecular weight of 337.38 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide is sourced from PubChem (CID 6913176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).