N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide

C11H15NO7S2 — CID 25230512

IUPACN-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
SMILES[2H]c1c([2H])c(S(=O)(=O)O)c([2H])c(S(=O)(=O)O)c1/C=[N+](\[O-])C(C)(C)C
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-/i4D,5D,6D
InChIKeyOVTCHWSLKGENKP-XMTLCNRZSA-N
MW340.39 g/mol
LogP0.91
Rot. Bonds3

About N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide

N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide (PubChem CID 25230512) has the molecular formula C11H15NO7S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
PubChem CID25230512
Molecular FormulaC11H15NO7S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC NameN-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide
SMILES[2H]c1c([2H])c(S(=O)(=O)O)c([2H])c(S(=O)(=O)O)c1/C=[N+](\[O-])C(C)(C)C
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-/i4D,5D,6D
InChIKeyOVTCHWSLKGENKP-XMTLCNRZSA-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 ≤ 500340.39
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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Related Compounds

CID 57369857
CID 57369857
N-tert-butyl-1-(2,5-disulfo-3-pyridinyl)methanimine oxide
CID 86597049
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
CID 86597045
N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
CID 87854006
disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
CID 76974207
N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
CID 88955516
N-tert-butyl-1-(4-fluoro-2,6-disulfo-3-pyridinyl)methanimine oxide
CID 89322405
N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
CID 59395280
4-tert-butyl-3,5-diformylbenzenesulfonic acid
CID 58734735
N-tert-butyl-1-(2-fluorophenyl)methanimine oxide
CID 20640185
3-deuterio-4-methylbenzenesulfonic acid
CID 172744873

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide (CID 25230512) is N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide is [2H]c1c([2H])c(S(=O)(=O)O)c([2H])c(S(=O)(=O)O)c1/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide?
The InChIKey is OVTCHWSLKGENKP-XMTLCNRZSA-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-/i4D,5D,6D.
What are the key properties of N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide?
N-tert-butyl-1-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide has a molecular weight of 340.39 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-(2,3,5-trideuterio-4,6-disulfophenyl)methanimine oxide is sourced from PubChem (CID 25230512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).