octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide

C66H44Cl2Cr2N18Na8O30S12 — CID 165361065

IUPACoctasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide
SMILESCc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(/N=N/c3c(C)[n-]n(-c4ccc(SS(=O)(=O)[O-])cc4)c3=O)c2[O-])cc1[O-].[Cr+3].[Cr+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H32N10O14S6.2C16H13ClN4O8S3.2Cr.8Na/c1-19-30(33(47)43(41-19)21-6-10-23(11-7-21)59-63(53,54)55)39-37-26-15-14-25(18-28(26)45)61(49,50)35-16-17-36-62(51,52)29-5-3-4-27(32(29)46)38-40-31-20(2)42-44(34(31)48)22-8-12-24(13-9-22)60-64(56,57)58;2*1-8-14(19-18-12-6-9(17)7-13(15(12)22)31(24,25)26)16(23)21(20-8)10-2-4-11(5-3-10)30-32(27,28)29;;;;;;;;;;/h3-15,18,35-36H,16-17H2,1-2H3,(H6,37,38,39,40,41,42,45,46,47,48,53,54,55,56,57,58);2*2-7H,1H3,(H4,18,19,20,22,23,24,25,26,27,28,29);;;;;;;;;;/q;;;2*+3;8*+1/p-14
InChIKeyKWJCWAAKHUTORB-UHFFFAOYSA-A
MW2312.80 g/mol
LogP-18.71
Rot. Bonds29

About octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide

octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide (PubChem CID 165361065) has the molecular formula C66H44Cl2Cr2N18Na8O30S12 and a molecular weight of 2312.80 g/mol. Its IUPAC name is octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide.

Molecular Properties

Compound Nameoctasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide
PubChem CID165361065
Molecular FormulaC66H44Cl2Cr2N18Na8O30S12
Molecular Weight2312.80 g/mol
Exact Mass2309.65
IUPAC Nameoctasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide
SMILESCc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(/N=N/c3c(C)[n-]n(-c4ccc(SS(=O)(=O)[O-])cc4)c3=O)c2[O-])cc1[O-].[Cr+3].[Cr+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H32N10O14S6.2C16H13ClN4O8S3.2Cr.8Na/c1-19-30(33(47)43(41-19)21-6-10-23(11-7-21)59-63(53,54)55)39-37-26-15-14-25(18-28(26)45)61(49,50)35-16-17-36-62(51,52)29-5-3-4-27(32(29)46)38-40-31-20(2)42-44(34(31)48)22-8-12-24(13-9-22)60-64(56,57)58;2*1-8-14(19-18-12-6-9(17)7-13(15(12)22)31(24,25)26)16(23)21(20-8)10-2-4-11(5-3-10)30-32(27,28)29;;;;;;;;;;/h3-15,18,35-36H,16-17H2,1-2H3,(H6,37,38,39,40,41,42,45,46,47,48,53,54,55,56,57,58);2*2-7H,1H3,(H4,18,19,20,22,23,24,25,26,27,28,29);;;;;;;;;;/q;;;2*+3;8*+1/p-14
InChIKeyKWJCWAAKHUTORB-UHFFFAOYSA-A
XLogP-18.71
TPSA771.06 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002312.80
LogP ≤ 5-18.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide with MolForge

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Related Compounds

sodium;bis(4-chloro-2-[[3-methyl-5-oxo-1-(2-sulfamoylphenyl)pyrazol-2-id-4-yl]diazenyl]phenolate);cobalt
CID 165360933
disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide
CID 22913
bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)
CID 164940728
sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
CID 165360775
sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate
CID 165360778
trisodium;chromium(3+);3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidophenyl)methylideneamino]benzenesulfonate
CID 165360897
chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165360802
chromium(3+);hydron;4-[3-methyl-4-[(5-methyl-3-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate
CID 165360830
sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+)
CID 170840357
copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
CID 165361118
disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 170839423
sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-sulfamoylphenolate;1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate
CID 165360700

Frequently Asked Questions

What is the IUPAC name of octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide?
The IUPAC name of octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide (CID 165361065) is octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide.
What is the SMILES notation for octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide?
The canonical SMILES for octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide is Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-].Cc1[n-]n(-c2ccc(SS(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(/N=N/c3c(C)[n-]n(-c4ccc(SS(=O)(=O)[O-])cc4)c3=O)c2[O-])cc1[O-].[Cr+3].[Cr+3].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide?
The InChIKey is KWJCWAAKHUTORB-UHFFFAOYSA-A. The full InChI is InChI=1S/C34H32N10O14S6.2C16H13ClN4O8S3.2Cr.8Na/c1-19-30(33(47)43(41-19)21-6-10-23(11-7-21)59-63(53,54)55)39-37-26-15-14-25(18-28(26)45)61(49,50)35-16-17-36-62(51,52)29-5-3-4-27(32(29)46)38-40-31-20(2)42-44(34(31)48)22-8-12-24(13-9-22)60-64(56,57)58;2*1-8-14(19-18-12-6-9(17)7-13(15(12)22)31(24,25)26)16(23)21(20-8)10-2-4-11(5-3-10)30-32(27,28)29;;;;;;;;;;/h3-15,18,35-36H,16-17H2,1-2H3,(H6,37,38,39,40,41,42,45,46,47,48,53,54,55,56,57,58);2*2-7H,1H3,(H4,18,19,20,22,23,24,25,26,27,28,29);;;;;;;;;;/q;;;2*+3;8*+1/p-14.
What are the key properties of octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide?
octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide has a molecular weight of 2312.80 g/mol, XLogP of -18.71, 29 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;bis(5-chloro-3-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-2-oxidobenzenesulfonate);bis(chromium(3+));3-methyl-4-[[3-[2-[[4-[[3-methyl-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidophenyl]sulfonylamino]ethylsulfamoyl]-2-oxidophenyl]diazenyl]-5-oxo-1-(4-sulfonatosulfanylphenyl)pyrazol-2-ide is sourced from PubChem (CID 165361065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).