copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate

C43H25CuN9Na4O14S3 — CID 165361173

IUPACcopper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
SMILESCC1=NN(c2ccc(/N=N/c3cc([O-])c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4[O-])c4ccc(S(=O)(=O)[O-])cc34)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H31N9O14S3.Cu.4Na/c1-22-38(48-46-34-16-13-29(68(61,62)63)20-33(34)43(56)57)42(55)52(51-22)27-10-7-25(8-11-27)45-47-35-21-36(53)39(31-15-12-28(19-32(31)35)67(58,59)60)49-50-40-37(69(64,65)66)18-23-17-26(9-14-30(23)41(40)54)44-24-5-3-2-4-6-24;;;;;/h2-21,38,44,53-54H,1H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;/q;+2;4*+1/p-6/b47-45+,48-46+,50-49+;;;;;
InChIKeyRKLAWPHJILLCMF-MRQFDLCFSA-H
MW1143.43 g/mol
LogP-6.32
Rot. Bonds13

About copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate

copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate (PubChem CID 165361173) has the molecular formula C43H25CuN9Na4O14S3 and a molecular weight of 1143.43 g/mol. Its IUPAC name is copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate.

Molecular Properties

Compound Namecopper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
PubChem CID165361173
Molecular FormulaC43H25CuN9Na4O14S3
Molecular Weight1143.43 g/mol
Exact Mass1141.96
IUPAC Namecopper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
SMILESCC1=NN(c2ccc(/N=N/c3cc([O-])c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4[O-])c4ccc(S(=O)(=O)[O-])cc34)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H31N9O14S3.Cu.4Na/c1-22-38(48-46-34-16-13-29(68(61,62)63)20-33(34)43(56)57)42(55)52(51-22)27-10-7-25(8-11-27)45-47-35-21-36(53)39(31-15-12-28(19-32(31)35)67(58,59)60)49-50-40-37(69(64,65)66)18-23-17-26(9-14-30(23)41(40)54)44-24-5-3-2-4-6-24;;;;;/h2-21,38,44,53-54H,1H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;/q;+2;4*+1/p-6/b47-45+,48-46+,50-49+;;;;;
InChIKeyRKLAWPHJILLCMF-MRQFDLCFSA-H
XLogP-6.32
TPSA376.71 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.43
LogP ≤ 5-6.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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'}

Analyze copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate with MolForge

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Related Compounds

copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 138394529
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
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
trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
CID 159153381
trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
CID 165006394
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
hexasodium;7-anilino-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate)
CID 160731884
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 3017853

Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate?
The IUPAC name of copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate (CID 165361173) is copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate.
What is the SMILES notation for copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate?
The canonical SMILES for copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate is CC1=NN(c2ccc(/N=N/c3cc([O-])c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4[O-])c4ccc(S(=O)(=O)[O-])cc34)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate?
The InChIKey is RKLAWPHJILLCMF-MRQFDLCFSA-H. The full InChI is InChI=1S/C43H31N9O14S3.Cu.4Na/c1-22-38(48-46-34-16-13-29(68(61,62)63)20-33(34)43(56)57)42(55)52(51-22)27-10-7-25(8-11-27)45-47-35-21-36(53)39(31-15-12-28(19-32(31)35)67(58,59)60)49-50-40-37(69(64,65)66)18-23-17-26(9-14-30(23)41(40)54)44-24-5-3-2-4-6-24;;;;;/h2-21,38,44,53-54H,1H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;/q;+2;4*+1/p-6/b47-45+,48-46+,50-49+;;;;;.
What are the key properties of copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate?
copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate has a molecular weight of 1143.43 g/mol, XLogP of -6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate is sourced from PubChem (CID 165361173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).