1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

C16H20N4O6S — CID 173236955

IUPAC1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)/N=C/c1cccc(OC)c1O
InChIInChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-4-2-3-6(8(7)14)5-12-13(15)9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,11);2-5H,1H3,(H,8,9,10)/b12-5+;
InChIKeyFEZZPBLBEZFPCS-NKPNRJPBSA-N
MW396.43 g/mol
LogP1.56
Rot. Bonds4

About 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (PubChem CID 173236955) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
PubChem CID173236955
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)/N=C/c1cccc(OC)c1O
InChIInChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-4-2-3-6(8(7)14)5-12-13(15)9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,11);2-5H,1H3,(H,8,9,10)/b12-5+;
InChIKeyFEZZPBLBEZFPCS-NKPNRJPBSA-N
XLogP1.56
TPSA169.53 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 ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (CID 173236955) is 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)N(O)/N=C/c1cccc(OC)c1O.
What is the InChIKey of 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The InChIKey is FEZZPBLBEZFPCS-NKPNRJPBSA-N. The full InChI is InChI=1S/C9H12N4O3.C7H8O3S/c1-16-7-4-2-3-6(8(7)14)5-12-13(15)9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14-15H,1H3,(H3,10,11);2-5H,1H3,(H,8,9,10)/b12-5+;.
What are the key properties of 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid has a molecular weight of 396.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173236955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).