1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

C18H24N4O7S — CID 172940204

IUPAC1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc(OC)c(/C=N/N=C(N)NO)c(OC)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O4.C7H8O3S/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-13-14-11(12)15-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,16H,1-3H3,(H3,12,14,15);2-5H,1H3,(H,8,9,10)/b13-6+;
InChIKeyXKCYXAAFDWLLLF-AWFSDRIXSA-N
MW440.48 g/mol
LogP1.58
Rot. Bonds6

About 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (PubChem CID 172940204) has the molecular formula C18H24N4O7S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
PubChem CID172940204
Molecular FormulaC18H24N4O7S
Molecular Weight440.48 g/mol
Exact Mass440.14
IUPAC Name1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc(OC)c(/C=N/N=C(N)NO)c(OC)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O4.C7H8O3S/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-13-14-11(12)15-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,16H,1-3H3,(H3,12,14,15);2-5H,1H3,(H,8,9,10)/b13-6+;
InChIKeyXKCYXAAFDWLLLF-AWFSDRIXSA-N
XLogP1.58
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.58
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'}

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Related Compounds

1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 137091187
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
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)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (CID 172940204) is 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is COc1cc(OC)c(/C=N/N=C(N)NO)c(OC)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The InChIKey is XKCYXAAFDWLLLF-AWFSDRIXSA-N. The full InChI is InChI=1S/C11H16N4O4.C7H8O3S/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-13-14-11(12)15-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,16H,1-3H3,(H3,12,14,15);2-5H,1H3,(H,8,9,10)/b13-6+;.
What are the key properties of 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid has a molecular weight of 440.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172940204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).