2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C17H20N6O10S — CID 10300601

IUPAC2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(/N)NO)c1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N6O7.C7H8O3S/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,17H,1-2H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyNEJXNPHKYCLVGI-AQCBZIOHSA-N
MW500.45 g/mol
LogP1.39
Rot. Bonds7

About 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 10300601) has the molecular formula C17H20N6O10S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID10300601
Molecular FormulaC17H20N6O10S
Molecular Weight500.45 g/mol
Exact Mass500.10
IUPAC Name2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(/N)NO)c1OC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N6O7.C7H8O3S/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,17H,1-2H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyNEJXNPHKYCLVGI-AQCBZIOHSA-N
XLogP1.39
TPSA242.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 142114048
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10300026
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023905
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 158542928
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 10300601) is 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(/N)NO)c1OC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is NEJXNPHKYCLVGI-AQCBZIOHSA-N. The full InChI is InChI=1S/C10H12N6O7.C7H8O3S/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,17H,1-2H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;.
What are the key properties of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 500.45 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 10300601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).