sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate

C17H12NNaO8S2 — CID 164512225

IUPACsodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)[O-])cc2c1.[H+].[Na+]
InChIInChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b18-9+;
InChIKeyVDMRMECRCLGIAD-WUBZALIBSA-M
MW445.41 g/mol
LogP-1.07
Rot. Bonds4

About sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate

sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate (PubChem CID 164512225) has the molecular formula C17H12NNaO8S2 and a molecular weight of 445.41 g/mol. Its IUPAC name is sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namesodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate
PubChem CID164512225
Molecular FormulaC17H12NNaO8S2
Molecular Weight445.41 g/mol
Exact Mass444.99
IUPAC Namesodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)[O-])cc2c1.[H+].[Na+]
InChIInChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b18-9+;
InChIKeyVDMRMECRCLGIAD-WUBZALIBSA-M
XLogP-1.07
TPSA167.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
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 5-hydroxy-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate
CID 137207477
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;vanadium;hydrate
CID 171376264
chromium;bis(2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol);hydrate
CID 139236258
zinc 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534569
copper 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534570
(NE)-N-[(2-hydroxyphenyl)methylidene]-4-[(2-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135473169
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135854084
[3,4-bis[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 135968952
tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
CID 15654213
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4850995

Frequently Asked Questions

What is the IUPAC name of sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate?
The IUPAC name of sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate (CID 164512225) is sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate.
What is the SMILES notation for sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate?
The canonical SMILES for sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)[O-])cc2c1.[H+].[Na+].
What is the InChIKey of sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate?
The InChIKey is VDMRMECRCLGIAD-WUBZALIBSA-M. The full InChI is InChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);/q;+1/p-1/b18-9+;.
What are the key properties of sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate?
sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate has a molecular weight of 445.41 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydron;4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonate is sourced from PubChem (CID 164512225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).