1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

C16H20N4O6S — CID 137091187

IUPAC1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCOc1ccc(O)c(/C=N/N=C(N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-2-3-8(14)6(4-7)5-11-12-9(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-5+;
InChIKeyMLOLGZQVRYQQKK-HMXKFKBXSA-N
MW396.43 g/mol
LogP1.27
Rot. Bonds4

About 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (PubChem CID 137091187) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
PubChem CID137091187
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCOc1ccc(O)c(/C=N/N=C(N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-2-3-8(14)6(4-7)5-11-12-9(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-5+;
InChIKeyMLOLGZQVRYQQKK-HMXKFKBXSA-N
XLogP1.27
TPSA166.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

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)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 173058134
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (CID 137091187) is 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is COc1ccc(O)c(/C=N/N=C(N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The InChIKey is MLOLGZQVRYQQKK-HMXKFKBXSA-N. The full InChI is InChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-2-3-8(14)6(4-7)5-11-12-9(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-5+;.
What are the key properties of 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid has a molecular weight of 396.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 137091187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).