disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

C18H14CuN2Na2O11S3 — CID 135977855

IUPACdisodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3cc(SOOCCO)ccc3O)c(O)c(S(=O)(=O)[O-])cc2c1.[Cu].[Na+].[Na+]
InChIInChI=1S/C18H16N2O11S3.Cu.2Na/c21-5-6-30-31-32-11-1-4-15(22)14(9-11)19-20-17-13-3-2-12(33(24,25)26)7-10(13)8-16(18(17)23)34(27,28)29;;;/h1-4,7-9,21-23H,5-6H2,(H,24,25,26)(H,27,28,29);;;/q;;2*+1/p-2/b20-19+;;;
InChIKeyKKOSAIJAECDRNX-HVARVCSCSA-L
MW640.04 g/mol
LogP-3.57
Rot. Bonds9

About disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135977855) has the molecular formula C18H14CuN2Na2O11S3 and a molecular weight of 640.04 g/mol. Its IUPAC name is disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID135977855
Molecular FormulaC18H14CuN2Na2O11S3
Molecular Weight640.04 g/mol
Exact Mass638.89
IUPAC Namedisodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3cc(SOOCCO)ccc3O)c(O)c(S(=O)(=O)[O-])cc2c1.[Cu].[Na+].[Na+]
InChIInChI=1S/C18H16N2O11S3.Cu.2Na/c21-5-6-30-31-32-11-1-4-15(22)14(9-11)19-20-17-13-3-2-12(33(24,25)26)7-10(13)8-16(18(17)23)34(27,28)29;;;/h1-4,7-9,21-23H,5-6H2,(H,24,25,26)(H,27,28,29);;;/q;;2*+1/p-2/b20-19+;;;
InChIKeyKKOSAIJAECDRNX-HVARVCSCSA-L
XLogP-3.57
TPSA218.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.04
LogP ≤ 5-3.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate with MolForge

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Related Compounds

3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 135977855) is disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3cc(SOOCCO)ccc3O)c(O)c(S(=O)(=O)[O-])cc2c1.[Cu].[Na+].[Na+].
What is the InChIKey of disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is KKOSAIJAECDRNX-HVARVCSCSA-L. The full InChI is InChI=1S/C18H16N2O11S3.Cu.2Na/c21-5-6-30-31-32-11-1-4-15(22)14(9-11)19-20-17-13-3-2-12(33(24,25)26)7-10(13)8-16(18(17)23)34(27,28)29;;;/h1-4,7-9,21-23H,5-6H2,(H,24,25,26)(H,27,28,29);;;/q;;2*+1/p-2/b20-19+;;;.
What are the key properties of disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?
disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 640.04 g/mol, XLogP of -3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135977855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).