N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide

C13H17NO9S2 — CID 87854006

IUPACN-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1OCCO2
InChIInChI=1S/C13H17NO9S2/c1-13(2,3)14(15)7-8-9(24(16,17)18)6-10(25(19,20)21)12-11(8)22-4-5-23-12/h6-7H,4-5H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyCQWYPIDDTAKWKM-UHFFFAOYSA-N
MW395.41 g/mol
LogP0.68
Rot. Bonds3

About N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide

N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide (PubChem CID 87854006) has the molecular formula C13H17NO9S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
PubChem CID87854006
Molecular FormulaC13H17NO9S2
Molecular Weight395.41 g/mol
Exact Mass395.03
IUPAC NameN-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1OCCO2
InChIInChI=1S/C13H17NO9S2/c1-13(2,3)14(15)7-8-9(24(16,17)18)6-10(25(19,20)21)12-11(8)22-4-5-23-12/h6-7H,4-5H2,1-3H3,(H,16,17,18)(H,19,20,21)
InChIKeyCQWYPIDDTAKWKM-UHFFFAOYSA-N
XLogP0.68
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)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-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide (CID 87854006) is N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide is CC(C)(C)[N+]([O-])=Cc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1OCCO2.
What is the InChIKey of N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide?
The InChIKey is CQWYPIDDTAKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO9S2/c1-13(2,3)14(15)7-8-9(24(16,17)18)6-10(25(19,20)21)12-11(8)22-4-5-23-12/h6-7H,4-5H2,1-3H3,(H,16,17,18)(H,19,20,21).
What are the key properties of N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide?
N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide has a molecular weight of 395.41 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide is sourced from PubChem (CID 87854006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).