copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate

C20H8CuN2Na4O15S4 — CID 170853629

IUPACcopper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate
SMILESO=S(=O)([O-])c1cc([O-])c2ccc([O-])c(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4c3[O-])c2c1.[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14N2O15S4.Cu.4Na/c23-14-2-1-10-11(3-8(5-15(10)24)38(26,27)28)19(14)22-21-13-7-16(40(32,33)34)12-4-9(39(29,30)31)6-17(41(35,36)37)18(12)20(13)25;;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q;+2;4*+1/p-6/b22-21+;;;;;
InChIKeyOAARIRAUODWFCD-ISAXLUQXSA-H
MW800.06 g/mol
LogP-12.40
Rot. Bonds6

About copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate

copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate (PubChem CID 170853629) has the molecular formula C20H8CuN2Na4O15S4 and a molecular weight of 800.06 g/mol. Its IUPAC name is copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate.

Molecular Properties

Compound Namecopper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate
PubChem CID170853629
Molecular FormulaC20H8CuN2Na4O15S4
Molecular Weight800.06 g/mol
Exact Mass798.77
IUPAC Namecopper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate
SMILESO=S(=O)([O-])c1cc([O-])c2ccc([O-])c(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4c3[O-])c2c1.[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14N2O15S4.Cu.4Na/c23-14-2-1-10-11(3-8(5-15(10)24)38(26,27)28)19(14)22-21-13-7-16(40(32,33)34)12-4-9(39(29,30)31)6-17(41(35,36)37)18(12)20(13)25;;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q;+2;4*+1/p-6/b22-21+;;;;;
InChIKeyOAARIRAUODWFCD-ISAXLUQXSA-H
XLogP-12.40
TPSA319.87 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.06
LogP ≤ 5-12.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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

6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate
CID 132555993
tetrasodium;5-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-oxido-4,8-disulfonaphthalen-2-yl]diazenyl]-4,6-dioxido-8-sulfonaphthalene-2-sulfonate;copper
CID 170840396
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 57483330
tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
CID 170839376
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
dicopper;trisodium;8-oxido-7-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 165361201
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
sodium;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+);hydroxide
CID 165360712
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012

Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate?
The IUPAC name of copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate (CID 170853629) is copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate.
What is the SMILES notation for copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate?
The canonical SMILES for copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate is O=S(=O)([O-])c1cc([O-])c2ccc([O-])c(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4c3[O-])c2c1.[Cu+2].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate?
The InChIKey is OAARIRAUODWFCD-ISAXLUQXSA-H. The full InChI is InChI=1S/C20H14N2O15S4.Cu.4Na/c23-14-2-1-10-11(3-8(5-15(10)24)38(26,27)28)19(14)22-21-13-7-16(40(32,33)34)12-4-9(39(29,30)31)6-17(41(35,36)37)18(12)20(13)25;;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q;+2;4*+1/p-6/b22-21+;;;;;.
What are the key properties of copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate?
copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate has a molecular weight of 800.06 g/mol, XLogP of -12.40, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate is sourced from PubChem (CID 170853629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).