N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide

C10H13FN2O7S2 — CID 89322405

IUPACN-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H13FN2O7S2/c1-10(2,3)13(14)5-6-7(11)4-8(21(15,16)17)12-9(6)22(18,19)20/h4-5H,1-3H3,(H,15,16,17)(H,18,19,20)/b13-5-
InChIKeyDUONCZNORFQDPY-ACAGNQJTSA-N
MW356.35 g/mol
LogP0.44
Rot. Bonds3

About N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide

N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide (PubChem CID 89322405) has the molecular formula C10H13FN2O7S2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide
PubChem CID89322405
Molecular FormulaC10H13FN2O7S2
Molecular Weight356.35 g/mol
Exact Mass356.01
IUPAC NameN-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H13FN2O7S2/c1-10(2,3)13(14)5-6-7(11)4-8(21(15,16)17)12-9(6)22(18,19)20/h4-5H,1-3H3,(H,15,16,17)(H,18,19,20)/b13-5-
InChIKeyDUONCZNORFQDPY-ACAGNQJTSA-N
XLogP0.44
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide (CID 89322405) is N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1c(F)cc(S(=O)(=O)O)nc1S(=O)(=O)O.
What is the InChIKey of N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide?
The InChIKey is DUONCZNORFQDPY-ACAGNQJTSA-N. The full InChI is InChI=1S/C10H13FN2O7S2/c1-10(2,3)13(14)5-6-7(11)4-8(21(15,16)17)12-9(6)22(18,19)20/h4-5H,1-3H3,(H,15,16,17)(H,18,19,20)/b13-5-.
What are the key properties of N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide?
N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide has a molecular weight of 356.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide is sourced from PubChem (CID 89322405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).