sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid

C18H18N4NaO10S2+ — CID 54605292

IUPACsodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCOc1ccc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H18N4O10S2.Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-19-21-17(23)18(24)22-20-10-12-4-6-14(32-2)16(8-12)34(28,29)30;/h3-10H,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);/q;+1/b19-9+,20-10+;
InChIKeyKQSTYDRPGVOJTF-HCURTGQUSA-N
MW537.48 g/mol
LogP-3.20
Rot. Bonds8

About sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid

sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 54605292) has the molecular formula C18H18N4NaO10S2+ and a molecular weight of 537.48 g/mol. Its IUPAC name is sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID54605292
Molecular FormulaC18H18N4NaO10S2+
Molecular Weight537.48 g/mol
Exact Mass537.04
IUPAC Namesodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCOc1ccc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H18N4O10S2.Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-19-21-17(23)18(24)22-20-10-12-4-6-14(32-2)16(8-12)34(28,29)30;/h3-10H,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);/q;+1/b19-9+,20-10+;
InChIKeyKQSTYDRPGVOJTF-HCURTGQUSA-N
XLogP-3.20
TPSA210.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
2-methoxy-5-[(phenylhydrazinylidene)methyl]benzenesulfonic acid
CID 169381664
CID 131883887
CID 131883887
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 135422086
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-propyloxamide
CID 5363155
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
5-(diazomethyl)-2-methoxybenzenesulfonic acid
CID 71373557
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120925

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 54605292) is sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid is COc1ccc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is KQSTYDRPGVOJTF-HCURTGQUSA-N. The full InChI is InChI=1S/C18H18N4O10S2.Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-19-21-17(23)18(24)22-20-10-12-4-6-14(32-2)16(8-12)34(28,29)30;/h3-10H,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);/q;+1/b19-9+,20-10+;.
What are the key properties of sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid?
sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 537.48 g/mol, XLogP of -3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 54605292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).