dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate

C49H29Cu2N10Na3O14S4 — CID 165361191

IUPACdicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate
SMILESCc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3c(/N=N/c4cc(S(N)(=O)=O)ccc4[O-])c([N-]c4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1ccc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c2cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C49H35N10O14S4.2Cu.3Na/c1-26-21-41(44(61)25-40(26)55-53-37-18-19-38(34-22-29(75(65,66)67)13-15-31(34)37)54-52-36-11-5-10-32-30(36)9-6-12-45(32)76(68,69)70)56-59-48-46(77(71,72)73)24-35-33(49(48)62)16-17-39(51-27-7-3-2-4-8-27)47(35)58-57-42-23-28(74(50,63)64)14-20-43(42)60;;;;;/h2-25H,1H3,(H8-,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73);;;;;/q-1;2*+2;3*+1/p-6
InChIKeyASAOQDJVDRPDAP-UHFFFAOYSA-H
MW1306.16 g/mol
LogP1.04
Rot. Bonds14

About dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate

dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate (PubChem CID 165361191) has the molecular formula C49H29Cu2N10Na3O14S4 and a molecular weight of 1306.16 g/mol. Its IUPAC name is dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate
PubChem CID165361191
Molecular FormulaC49H29Cu2N10Na3O14S4
Molecular Weight1306.16 g/mol
Exact Mass1303.90
IUPAC Namedicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate
SMILESCc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3c(/N=N/c4cc(S(N)(=O)=O)ccc4[O-])c([N-]c4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1ccc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c2cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C49H35N10O14S4.2Cu.3Na/c1-26-21-41(44(61)25-40(26)55-53-37-18-19-38(34-22-29(75(65,66)67)13-15-31(34)37)54-52-36-11-5-10-32-30(36)9-6-12-45(32)76(68,69)70)56-59-48-46(77(71,72)73)24-35-33(49(48)62)16-17-39(51-27-7-3-2-4-8-27)47(35)58-57-42-23-28(74(50,63)64)14-20-43(42)60;;;;;/h2-25H,1H3,(H8-,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73);;;;;/q-1;2*+2;3*+1/p-6
InChIKeyASAOQDJVDRPDAP-UHFFFAOYSA-H
XLogP1.04
TPSA413.92 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.16
LogP ≤ 51.04
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'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate?
The IUPAC name of dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate (CID 165361191) is dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate.
What is the SMILES notation for dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate?
The canonical SMILES for dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate is Cc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3c(/N=N/c4cc(S(N)(=O)=O)ccc4[O-])c([N-]c4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1ccc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c2cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate?
The InChIKey is ASAOQDJVDRPDAP-UHFFFAOYSA-H. The full InChI is InChI=1S/C49H35N10O14S4.2Cu.3Na/c1-26-21-41(44(61)25-40(26)55-53-37-18-19-38(34-22-29(75(65,66)67)13-15-31(34)37)54-52-36-11-5-10-32-30(36)9-6-12-45(32)76(68,69)70)56-59-48-46(77(71,72)73)24-35-33(49(48)62)16-17-39(51-27-7-3-2-4-8-27)47(35)58-57-42-23-28(74(50,63)64)14-20-43(42)60;;;;;/h2-25H,1H3,(H8-,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73);;;;;/q-1;2*+2;3*+1/p-6.
What are the key properties of dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate?
dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate has a molecular weight of 1306.16 g/mol, XLogP of 1.04, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;trisodium;3-[[5-methyl-2-oxido-4-[[6-sulfonato-4-[(5-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-oxido-8-[(2-oxido-5-sulfamoylphenyl)diazenyl]-7-phenylazanidylnaphthalene-2-sulfonate is sourced from PubChem (CID 165361191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).