N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate

C24H32N2O8S2-2 — CID 160988097

IUPACN-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(SOO[O-])cc1S(=O)(=O)[O-].Cc1ccc(C=[N+]([O-])C(C)(C)C)c(C)c1
InChIInChI=1S/C13H19NO.C11H15NO7S2/c1-10-6-7-12(11(2)8-10)9-14(15)13(3,4)5;1-11(2,3)12(13)7-8-4-5-9(20-19-18-14)6-10(8)21(15,16)17/h6-9H,1-5H3;4-7,14H,1-3H3,(H,15,16,17)/p-2
InChIKeyGVVUJZRRBHUDEX-UHFFFAOYSA-L
MW540.66 g/mol
LogP3.58
Rot. Bonds6

About N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate

N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 160988097) has the molecular formula C24H32N2O8S2-2 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound NameN-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID160988097
Molecular FormulaC24H32N2O8S2-2
Molecular Weight540.66 g/mol
Exact Mass540.16
IUPAC NameN-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(SOO[O-])cc1S(=O)(=O)[O-].Cc1ccc(C=[N+]([O-])C(C)(C)C)c(C)c1
InChIInChI=1S/C13H19NO.C11H15NO7S2/c1-10-6-7-12(11(2)8-10)9-14(15)13(3,4)5;1-11(2,3)12(13)7-8-4-5-9(20-19-18-14)6-10(8)21(15,16)17/h6-9H,1-5H3;4-7,14H,1-3H3,(H,15,16,17)/p-2
InChIKeyGVVUJZRRBHUDEX-UHFFFAOYSA-L
XLogP3.58
TPSA150.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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

N-tert-butyl-1-[2-methoxysulfonyl-4-(sulfomethyl)phenyl]methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-methylbenzenesulfonate
CID 157066304
2-[(Z)-[tert-butyl(hydroxy)azaniumylidene]methyl]-5-hydroxysulfanylbenzenesulfonate
CID 146606668
disodium;4-[(Z)-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-oxidoazaniumylidene]methyl]benzene-1,3-disulfonate
CID 76974207
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
sodium 1-(2-bromoethylsulfonyl)-2-methyl-4-oxidoperoxysulfanylbenzene
CID 20688425
sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline
CID 22944949
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate
CID 23545054
CID 57369857
CID 57369857
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
CID 59487946

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 160988097) is N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate is CC(C)(C)[N+]([O-])=Cc1ccc(SOO[O-])cc1S(=O)(=O)[O-].Cc1ccc(C=[N+]([O-])C(C)(C)C)c(C)c1.
What is the InChIKey of N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is GVVUJZRRBHUDEX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H19NO.C11H15NO7S2/c1-10-6-7-12(11(2)8-10)9-14(15)13(3,4)5;1-11(2,3)12(13)7-8-4-5-9(20-19-18-14)6-10(8)21(15,16)17/h6-9H,1-5H3;4-7,14H,1-3H3,(H,15,16,17)/p-2.
What are the key properties of N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate?
N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 540.66 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,4-dimethylphenyl)methanimine oxide;2-[[tert-butyl(oxido)azaniumylidene]methyl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 160988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).