disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate

C20H12N2Na2O11S3 — CID 170853160

IUPACdisodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C20H14N2O11S3.2Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b22-21+;;
InChIKeyWPDDXLRAJOPBIR-ZPZFBZIMSA-L
MW598.50 g/mol
LogP-3.41
Rot. Bonds5

About disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate

disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 170853160) has the molecular formula C20H12N2Na2O11S3 and a molecular weight of 598.50 g/mol. Its IUPAC name is disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID170853160
Molecular FormulaC20H12N2Na2O11S3
Molecular Weight598.50 g/mol
Exact Mass597.94
IUPAC Namedisodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C20H14N2O11S3.2Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b22-21+;;
InChIKeyWPDDXLRAJOPBIR-ZPZFBZIMSA-L
XLogP-3.41
TPSA233.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 5-3.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate (CID 170853160) is disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is WPDDXLRAJOPBIR-ZPZFBZIMSA-L. The full InChI is InChI=1S/C20H14N2O11S3.2Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate?
disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 598.50 g/mol, XLogP of -3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170853160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).