2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C18H23BrN4O7S — CID 173023876

IUPAC2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1c(Br)cc(/C=N/N=C(N)NO)c(OC)c1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H15BrN4O4.C7H8O3S/c1-18-8-6(5-14-15-11(13)16-17)4-7(12)9(19-2)10(8)20-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,17H,1-3H3,(H3,13,15,16);2-5H,1H3,(H,8,9,10)/b14-5+;
InChIKeyZCZOZGSMJLYWAY-OCSIRBNJSA-N
MW519.37 g/mol
LogP2.34
Rot. Bonds6

About 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 173023876) has the molecular formula C18H23BrN4O7S and a molecular weight of 519.37 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID173023876
Molecular FormulaC18H23BrN4O7S
Molecular Weight519.37 g/mol
Exact Mass518.05
IUPAC Name2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1c(Br)cc(/C=N/N=C(N)NO)c(OC)c1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H15BrN4O4.C7H8O3S/c1-18-8-6(5-14-15-11(13)16-17)4-7(12)9(19-2)10(8)20-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,17H,1-3H3,(H3,13,15,16);2-5H,1H3,(H,8,9,10)/b14-5+;
InChIKeyZCZOZGSMJLYWAY-OCSIRBNJSA-N
XLogP2.34
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 173023877
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 137091187
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 173023876) is 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is COc1c(Br)cc(/C=N/N=C(N)NO)c(OC)c1OC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is ZCZOZGSMJLYWAY-OCSIRBNJSA-N. The full InChI is InChI=1S/C11H15BrN4O4.C7H8O3S/c1-18-8-6(5-14-15-11(13)16-17)4-7(12)9(19-2)10(8)20-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,17H,1-3H3,(H3,13,15,16);2-5H,1H3,(H,8,9,10)/b14-5+;.
What are the key properties of 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 519.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173023876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).