sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate

C18H14NNaO9S2 — CID 137207477

IUPACsodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
SMILESCOc1cccc(/C=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c23)c1O.[Na+]
InChIInChI=1S/C18H15NO9S2.Na/c1-28-16-4-2-3-10(18(16)21)9-19-14-7-12(29(22,23)24)5-11-6-13(30(25,26)27)8-15(20)17(11)14;/h2-9,20-21H,1H3,(H,22,23,24)(H,25,26,27);/q;+1/p-1/b19-9+;
InChIKeyJMNIHRMCBOTEDQ-MYHMWQFYSA-M
MW475.43 g/mol
LogP-0.83
Rot. Bonds5

About sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate

sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate (PubChem CID 137207477) has the molecular formula C18H14NNaO9S2 and a molecular weight of 475.43 g/mol. Its IUPAC name is sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
PubChem CID137207477
Molecular FormulaC18H14NNaO9S2
Molecular Weight475.43 g/mol
Exact Mass475.00
IUPAC Namesodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
SMILESCOc1cccc(/C=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c23)c1O.[Na+]
InChIInChI=1S/C18H15NO9S2.Na/c1-28-16-4-2-3-10(18(16)21)9-19-14-7-12(29(22,23)24)5-11-6-13(30(25,26)27)8-15(20)17(11)14;/h2-9,20-21H,1H3,(H,22,23,24)(H,25,26,27);/q;+1/p-1/b19-9+;
InChIKeyJMNIHRMCBOTEDQ-MYHMWQFYSA-M
XLogP-0.83
TPSA173.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
CID 3366269
sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate
CID 164512225
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 3272383
2-[[3-[3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-6-methoxyphenol
CID 135424005
2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
CID 135595493
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-methoxyphenol
CID 135596113
2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
CID 136750024
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-(1,2-dihydroacenaphthylen-5-yliminomethyl)-6-methoxyphenol
CID 4120706
2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol
CID 135858781
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 4545791

Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate (CID 137207477) is sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate is COc1cccc(/C=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c23)c1O.[Na+].
What is the InChIKey of sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate?
The InChIKey is JMNIHRMCBOTEDQ-MYHMWQFYSA-M. The full InChI is InChI=1S/C18H15NO9S2.Na/c1-28-16-4-2-3-10(18(16)21)9-19-14-7-12(29(22,23)24)5-11-6-13(30(25,26)27)8-15(20)17(11)14;/h2-9,20-21H,1H3,(H,22,23,24)(H,25,26,27);/q;+1/p-1/b19-9+;.
What are the key properties of sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate?
sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate has a molecular weight of 475.43 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 137207477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).