copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate

C24H15CuN4Na3O15S4 — CID 170841049

IUPACcopper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc([O-])c(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccc(S(=O)(=O)[O-])c4c3)c([O-])cc2[O-])c1.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H20N4O15S4.Cu.3Na/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36;;;;/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;+2;3*+1/p-5/b26-25+,28-27+;;;;
InChIKeyWYZIEUNAIVFGEU-ZHNZWFLTSA-I
MW860.18 g/mol
LogP-7.70
Rot. Bonds11

About copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate

copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 170841049) has the molecular formula C24H15CuN4Na3O15S4 and a molecular weight of 860.18 g/mol. Its IUPAC name is copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namecopper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate
PubChem CID170841049
Molecular FormulaC24H15CuN4Na3O15S4
Molecular Weight860.18 g/mol
Exact Mass858.84
IUPAC Namecopper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc([O-])c(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccc(S(=O)(=O)[O-])c4c3)c([O-])cc2[O-])c1.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H20N4O15S4.Cu.3Na/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36;;;;/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;+2;3*+1/p-5/b26-25+,28-27+;;;;
InChIKeyWYZIEUNAIVFGEU-ZHNZWFLTSA-I
XLogP-7.70
TPSA330.76 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.18
LogP ≤ 5-7.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 170841050
tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate
CID 102274108
copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 165363082
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368985
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135748491
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102240231

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate?
The IUPAC name of copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate (CID 170841049) is copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate.
What is the SMILES notation for copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate?
The canonical SMILES for copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate is O=S(=O)(O)OCCS(=O)(=O)c1ccc([O-])c(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccc(S(=O)(=O)[O-])c4c3)c([O-])cc2[O-])c1.[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate?
The InChIKey is WYZIEUNAIVFGEU-ZHNZWFLTSA-I. The full InChI is InChI=1S/C24H20N4O15S4.Cu.3Na/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36;;;;/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;+2;3*+1/p-5/b26-25+,28-27+;;;;.
What are the key properties of copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate?
copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 860.18 g/mol, XLogP of -7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;trisodium;3-[[2,4-dioxido-5-[[2-oxido-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 170841049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).