4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine

C18H24N4O6S — CID 158713821

IUPAC4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(OC)c(OC)cc1C=NN=C(N)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O3.C7H8O3S/c1-16-8-5-10(18-3)9(17-2)4-7(8)6-14-15-11(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,1-3H3,(H4,12,13,15);2-5H,1H3,(H,8,9,10)
InChIKeyIJBDDCKKBAKCBK-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.56
Rot. Bonds6

About 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine

4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine (PubChem CID 158713821) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
PubChem CID158713821
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(OC)c(OC)cc1C=NN=C(N)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16N4O3.C7H8O3S/c1-16-8-5-10(18-3)9(17-2)4-7(8)6-14-15-11(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,1-3H3,(H4,12,13,15);2-5H,1H3,(H,8,9,10)
InChIKeyIJBDDCKKBAKCBK-UHFFFAOYSA-N
XLogP1.56
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
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-[(2,5-dimethoxy-4-methylsulfanylphenyl)methylideneamino]guanidine
CID 168592679
1-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 5494118
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine (CID 158713821) is 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine is COc1cc(OC)c(OC)cc1C=NN=C(N)N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The InChIKey is IJBDDCKKBAKCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3.C7H8O3S/c1-16-8-5-10(18-3)9(17-2)4-7(8)6-14-15-11(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,1-3H3,(H4,12,13,15);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine?
4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine has a molecular weight of 424.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 158713821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).