bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid

C22H34N8O8S — CID 172886870

IUPACbis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid
SMILESCc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.Cc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.O=S(=O)(O)O
InChIInChI=1S/2C11H16N4O2.H2O4S/c2*1-8-3-4-10(9(2)7-8)17-6-5-13-14-11(12)15-16;1-5(2,3)4/h2*3-5,7,16H,6H2,1-2H3,(H3,12,14,15);(H2,1,2,3,4)/b2*13-5+;
InChIKeyXCNOFPCIJIEQLQ-ZPYWNHNTSA-N
MW570.63 g/mol
LogP1.27
Rot. Bonds8

About bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid

bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid (PubChem CID 172886870) has the molecular formula C22H34N8O8S and a molecular weight of 570.63 g/mol. Its IUPAC name is bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid.

Molecular Properties

Compound Namebis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid
PubChem CID172886870
Molecular FormulaC22H34N8O8S
Molecular Weight570.63 g/mol
Exact Mass570.22
IUPAC Namebis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid
SMILESCc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.Cc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.O=S(=O)(O)O
InChIInChI=1S/2C11H16N4O2.H2O4S/c2*1-8-3-4-10(9(2)7-8)17-6-5-13-14-11(12)15-16;1-5(2,3)4/h2*3-5,7,16H,6H2,1-2H3,(H3,12,14,15);(H2,1,2,3,4)/b2*13-5+;
InChIKeyXCNOFPCIJIEQLQ-ZPYWNHNTSA-N
XLogP1.27
TPSA259.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 51.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine
CID 14816037
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
ethane;1-[(E)-4-methoxybut-2-enoxy]-2,4-dimethylbenzene
CID 143283214
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
CID 20661102
2-(2,4-dimethylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 38427451

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid?
The IUPAC name of bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid (CID 172886870) is bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid.
What is the SMILES notation for bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid?
The canonical SMILES for bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid is Cc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.Cc1ccc(OC/C=N/N=C(\N)NO)c(C)c1.O=S(=O)(O)O.
What is the InChIKey of bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid?
The InChIKey is XCNOFPCIJIEQLQ-ZPYWNHNTSA-N. The full InChI is InChI=1S/2C11H16N4O2.H2O4S/c2*1-8-3-4-10(9(2)7-8)17-6-5-13-14-11(12)15-16;1-5(2,3)4/h2*3-5,7,16H,6H2,1-2H3,(H3,12,14,15);(H2,1,2,3,4)/b2*13-5+;.
What are the key properties of bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid?
bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid has a molecular weight of 570.63 g/mol, XLogP of 1.27, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-2-(2,4-dimethylphenoxy)ethylideneamino]-1-hydroxyguanidine);sulfuric acid is sourced from PubChem (CID 172886870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).