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

C10H14N2O7S2 — CID 86597045

IUPACN-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H14N2O7S2/c1-10(2,3)12(13)6-7-4-5-8(20(14,15)16)11-9(7)21(17,18)19/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyNYJCOTUUFWAPOY-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.30
Rot. Bonds3

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

N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide (PubChem CID 86597045) has the molecular formula C10H14N2O7S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
PubChem CID86597045
Molecular FormulaC10H14N2O7S2
Molecular Weight338.36 g/mol
Exact Mass338.02
IUPAC NameN-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)nc1S(=O)(=O)O
InChIInChI=1S/C10H14N2O7S2/c1-10(2,3)12(13)6-7-4-5-8(20(14,15)16)11-9(7)21(17,18)19/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyNYJCOTUUFWAPOY-UHFFFAOYSA-N
XLogP0.30
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.30
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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide (CID 86597045) is N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)nc1S(=O)(=O)O.
What is the InChIKey of N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide?
The InChIKey is NYJCOTUUFWAPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O7S2/c1-10(2,3)12(13)6-7-4-5-8(20(14,15)16)11-9(7)21(17,18)19/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19).
What are the key properties of N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide?
N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide has a molecular weight of 338.36 g/mol, XLogP of 0.30, 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-(2,6-disulfo-3-pyridinyl)methanimine oxide is sourced from PubChem (CID 86597045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).