5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride

C9H13ClN4O4S — CID 54601430

IUPAC5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(/C=N/N=C(N)N)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C9H12N4O4S.ClH/c1-17-7-3-2-6(5-12-13-9(10)11)4-8(7)18(14,15)16;/h2-5H,1H3,(H4,10,11,13)(H,14,15,16);1H/b12-5+;
InChIKeyXEDKOJFUXXINGW-NKPNRJPBSA-N
MW308.75 g/mol
LogP-0.03
Rot. Bonds4

About 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride

5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride (PubChem CID 54601430) has the molecular formula C9H13ClN4O4S and a molecular weight of 308.75 g/mol. Its IUPAC name is 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
PubChem CID54601430
Molecular FormulaC9H13ClN4O4S
Molecular Weight308.75 g/mol
Exact Mass308.03
IUPAC Name5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(/C=N/N=C(N)N)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C9H12N4O4S.ClH/c1-17-7-3-2-6(5-12-13-9(10)11)4-8(7)18(14,15)16;/h2-5H,1H3,(H4,10,11,13)(H,14,15,16);1H/b12-5+;
InChIKeyXEDKOJFUXXINGW-NKPNRJPBSA-N
XLogP-0.03
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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

CID 131883887
CID 131883887
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 54605292
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735
2-[(4-methoxy-3-phenylphenyl)methylideneamino]guanidine
CID 168591706
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride (CID 54601430) is 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride is COc1ccc(/C=N/N=C(N)N)cc1S(=O)(=O)O.Cl.
What is the InChIKey of 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride?
The InChIKey is XEDKOJFUXXINGW-NKPNRJPBSA-N. The full InChI is InChI=1S/C9H12N4O4S.ClH/c1-17-7-3-2-6(5-12-13-9(10)11)4-8(7)18(14,15)16;/h2-5H,1H3,(H4,10,11,13)(H,14,15,16);1H/b12-5+;.
What are the key properties of 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride?
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride has a molecular weight of 308.75 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 54601430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).