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

C21H22N4O4S — CID 139982830

IUPAC1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C14H14N4O.C7H8O3S/c15-14(18-19)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19H,(H3,15,17,18);2-5H,1H3,(H,8,9,10)/b16-10+;
InChIKeyLREYYIXAOMFMRV-QFHYWFJHSA-N
MW426.50 g/mol
LogP3.22
Rot. Bonds4

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

1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (PubChem CID 139982830) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
PubChem CID139982830
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(-c2ccccc2)cc1)NO
InChIInChI=1S/C14H14N4O.C7H8O3S/c15-14(18-19)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19H,(H3,15,17,18);2-5H,1H3,(H,8,9,10)/b16-10+;
InChIKeyLREYYIXAOMFMRV-QFHYWFJHSA-N
XLogP3.22
TPSA137.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-(4-cyanophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 54611166
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438
2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-amino-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 57347740
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
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
azulene;4-methylbenzenesulfonic acid
CID 172756596

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (CID 139982830) is 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc(-c2ccccc2)cc1)NO.
What is the InChIKey of 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The InChIKey is LREYYIXAOMFMRV-QFHYWFJHSA-N. The full InChI is InChI=1S/C14H14N4O.C7H8O3S/c15-14(18-19)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19H,(H3,15,17,18);2-5H,1H3,(H,8,9,10)/b16-10+;.
What are the key properties of 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid has a molecular weight of 426.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 139982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).