trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C34H25Cl2CuN7Na3O12S3+3 — CID 170840644

IUPACtrisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(O)cc1/N=N/c1cc(CN(C)C(=O)c2ccc3nc(Cl)c(Cl)nc3c2)ccc1S(=O)(=O)O.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H25Cl2N7O12S3.Cu.3Na/c1-16-9-25(40-42-30-29(58(53,54)55)13-19-11-20(56(47,48)49)5-6-21(19)31(30)45)27(44)14-23(16)39-41-26-10-17(3-8-28(26)57(50,51)52)15-43(2)34(46)18-4-7-22-24(12-18)38-33(36)32(35)37-22;;;;/h3-14,44-45H,15H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;;3*+1/b41-39+,42-40+;;;;
InChIKeyFDNZNTQLWUNNJI-PTBAIPEQSA-N
MW1023.23 g/mol
LogP-1.34
Rot. Bonds10

About trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 170840644) has the molecular formula C34H25Cl2CuN7Na3O12S3+3 and a molecular weight of 1023.23 g/mol. Its IUPAC name is trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Nametrisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID170840644
Molecular FormulaC34H25Cl2CuN7Na3O12S3+3
Molecular Weight1023.23 g/mol
Exact Mass1020.91
IUPAC Nametrisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(O)cc1/N=N/c1cc(CN(C)C(=O)c2ccc3nc(Cl)c(Cl)nc3c2)ccc1S(=O)(=O)O.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H25Cl2N7O12S3.Cu.3Na/c1-16-9-25(40-42-30-29(58(53,54)55)13-19-11-20(56(47,48)49)5-6-21(19)31(30)45)27(44)14-23(16)39-41-26-10-17(3-8-28(26)57(50,51)52)15-43(2)34(46)18-4-7-22-24(12-18)38-33(36)32(35)37-22;;;;/h3-14,44-45H,15H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;;3*+1/b41-39+,42-40+;;;;
InChIKeyFDNZNTQLWUNNJI-PTBAIPEQSA-N
XLogP-1.34
TPSA299.10 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136603057
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 170843193
CID 170843193
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
tetrasodium;7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;copper
CID 170841020

Frequently Asked Questions

What is the IUPAC name of trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 170840644) is trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(O)cc1/N=N/c1cc(CN(C)C(=O)c2ccc3nc(Cl)c(Cl)nc3c2)ccc1S(=O)(=O)O.[Cu].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is FDNZNTQLWUNNJI-PTBAIPEQSA-N. The full InChI is InChI=1S/C34H25Cl2N7O12S3.Cu.3Na/c1-16-9-25(40-42-30-29(58(53,54)55)13-19-11-20(56(47,48)49)5-6-21(19)31(30)45)27(44)14-23(16)39-41-26-10-17(3-8-28(26)57(50,51)52)15-43(2)34(46)18-4-7-22-24(12-18)38-33(36)32(35)37-22;;;;/h3-14,44-45H,15H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;;3*+1/b41-39+,42-40+;;;;.
What are the key properties of trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1023.23 g/mol, XLogP of -1.34, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;copper;3-[[4-[[5-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 170840644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).